Gaussian 09 GINC-KIMIK2029 CBGUSER 000237515 EM64L-G09RevD.01 9-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,3,4,5,6,9,10,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.3,14.3,15.1,16.1/rA:42O1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31650.inp" -scrdir="/scratch/" chk=000237515.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 000237515 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 15 16 16 16 13 14 5 7 17 18 6 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 14 37 38 39 40 41 42 1.2051 1.2045 1.533 1.5345 1.1075 1.1071 1.5346 1.5339 1.1064 1.1099 1.5321 1.1096 1.1085 1.5324 1.1074 1.1097 1.5352 1.1074 1.1071 1.5353 1.1067 1.1074 1.5019 1.1157 1.1099 1.5028 1.1158 1.1104 1.527 1.1077 1.1076 1.527 1.1075 1.108 1.5592 1.0961 1.0958 1.096 1.0957 1.096 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 5 7 7 17 6 6 6 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 3 3 3 11 11 25 4 4 4 12 12 27 5 5 5 13 13 29 6 6 6 14 14 31 7 7 7 15 15 33 8 8 8 16 16 35 1 1 9 2 2 10 11 11 11 37 37 38 12 12 12 40 40 41 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 9 14 14 10 13 13 37 38 39 38 39 39 40 41 42 41 42 42 111.1749 110.0051 110.1057 109.7798 109.8175 105.8193 111.3363 110.2439 109.2868 109.9768 109.8647 105.9896 111.4734 110.3381 110.3961 109.5559 109.7269 105.1599 112.128 110.0419 109.4976 109.1662 109.5576 106.2774 111.4666 109.9797 110.0305 109.7643 109.7906 105.6457 111.3627 110.1296 109.9159 109.7735 109.6732 105.8368 112.3978 110.3819 110.4515 108.4143 110.1559 104.7449 113.4416 110.2721 109.9056 108.6094 109.4571 104.7882 111.6548 109.8801 109.9112 109.6828 109.6975 105.8491 111.7026 109.9158 109.7925 109.7345 109.7073 105.8184 126.3149 119.8396 113.8436 126.8656 119.62 113.5143 111.63 111.1896 111.655 107.3831 107.3424 107.4068 111.6589 111.5908 111.1496 107.4079 107.4287 107.3759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 7 7 7 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 1 1 9 9 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 9 21 22 9 21 22 9 21 22 11 25 26 11 25 26 11 25 26 10 23 24 10 23 24 10 23 24 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 14 1 14 1 14 2 13 2 13 2 13 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 10 2 10 179.9162 -58.1177 57.6916 -58.2645 63.7017 179.511 57.9804 179.9465 -64.2441 179.982 58.0038 -57.9714 58.0315 -63.9467 -179.9219 -57.9149 -179.8931 64.1317 177.1655 55.457 -61.0093 54.8226 -66.8859 176.6479 -61.2884 177.0031 60.5368 179.6419 -58.335 57.8926 -57.8613 64.1618 -179.6105 58.4327 -179.5442 -63.3165 178.6033 57.4319 -57.93 56.1862 -64.9852 179.653 -58.7874 -179.9587 64.6794 71.7518 -50.3173 -165.3501 -166.0397 71.8912 -43.1416 -50.0391 -172.1083 72.8589 179.9802 -58.0871 58.0074 -57.9172 64.0155 -179.89 57.7952 179.7278 -64.1776 179.8941 57.8387 -58.1706 57.6652 -64.3903 179.6004 -58.2159 179.7287 63.7194 -2.56 177.9545 119.7318 -59.7537 -126.1917 54.3228 3.54 -176.3206 126.5293 -53.3313 -119.6049 60.5345 60.0704 179.9658 -60.0918 -61.9758 57.9196 177.8619 -177.8338 -57.9384 62.004 -60.145 60.0766 179.9093 62.0146 -177.7638 -57.931 177.8707 -61.9077 57.9251 -123.2554 56.6163 56.2667 -123.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 235 252 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 42 42 42 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= 54370 LenC2= 8502 LenP2D= 26575. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.71D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 235 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00197 0.00266 0.00301 0.00304 0.00316 0.00323 0.00331 0.00350 0.00362 0.00409 0.00411 0.00679 0.02657 0.03128 0.03405 0.03428 0.03452 0.03481 0.03482 0.03494 0.03507 0.03590 0.03728 0.04131 0.04770 0.04782 0.04783 0.04798 0.04800 0.04812 0.04814 0.04855 0.05188 0.05315 0.05487 0.05491 0.05557 0.05563 0.08313 0.08350 0.08379 0.08393 0.08404 0.08412 0.08425 0.08461 0.09391 0.09891 0.12211 0.12226 0.12239 0.12249 0.12264 0.12277 0.12282 0.12324 0.13146 0.13303 0.15925 0.15996 0.16000 0.16002 0.16007 0.16082 0.21034 0.21622 0.21839 0.21895 0.21903 0.21908 0.21926 0.21980 0.22053 0.22418 0.23331 0.24825 0.25002 0.25498 0.27543 0.28934 0.28964 0.29009 0.29048 0.29129 0.29261 0.29390 0.29599 0.29716 0.31316 0.31909 0.32170 0.32374 0.32552 0.32586 0.32639 0.32690 0.32745 0.32790 0.32811 0.32841 0.32855 0.32865 0.32873 0.32882 0.32891 0.32905 0.32907 0.32955 0.32970 0.33339 0.33566 0.34125 0.34130 0.34148 0.34167 0.34203 0.34582 0.81478 1.02515 RFO step: Lambda=-1.06294835D-08. 1 2 0.00120305 0.00000093 0.00000066 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.38204 2.38192 2.91904 2.91992 2.09848 2.09840 2.92338 2.91893 2.09867 2.09335 2.90735 2.09279 2.09280 2.91128 2.09364 2.09272 2.92102 2.09785 2.09792 2.92168 2.09881 2.09754 2.86670 2.09779 2.09876 2.87059 2.09399 2.10081 2.91778 2.09631 2.09630 2.91770 2.09643 2.09592 2.94784 2.09091 2.08919 2.09092 2.09112 2.09084 2.08935 1.97135 1.91133 1.91217 1.90537 1.90600 1.85391 1.96848 1.90788 1.90796 1.90679 1.90515 1.86470 1.96129 1.91695 1.91722 1.90875 1.91018 1.84589 1.97845 1.90575 1.90250 1.89895 1.90674 1.86829 1.97729 1.90794 1.90856 1.90609 1.90635 1.85353 1.97579 1.91122 1.90614 1.90548 1.90573 1.85563 1.99088 1.94638 1.94377 1.88128 1.88155 1.80961 1.99360 1.95574 1.93966 1.89104 1.85743 1.81528 1.97106 1.90521 1.90567 1.91183 1.91204 1.85436 1.97204 1.90526 1.90396 1.91202 1.91211 1.85473 2.16549 2.08065 2.03704 2.16846 2.07815 2.03638 1.93671 1.94681 1.93688 1.88149 1.87774 1.88144 1.93776 1.93646 1.94627 1.87811 1.88114 1.88131 -3.13673 -1.00779 1.01549 -1.00928 1.11967 -3.14024 1.01757 -3.13667 -1.11339 3.13665 1.00666 -1.01577 1.00584 -1.12415 3.13660 -1.01420 3.13900 1.11657 3.13386 1.01384 -1.02166 1.00899 -1.11104 3.13665 -1.02648 3.13668 1.10118 -3.12752 -0.99696 1.02847 -1.00203 1.12852 -3.12923 1.03123 -3.12140 -1.09596 3.13348 0.99723 -1.01511 0.99988 -1.13637 3.13448 -1.01475 3.13218 1.11984 1.27090 -0.88796 -2.91059 -2.88845 1.23588 -0.78675 -0.85440 -3.01325 1.24730 -3.14126 -1.01012 1.01018 -1.01025 1.12090 3.14120 1.00992 3.14107 -1.12182 -3.13165 1.01945 -1.00038 1.01778 -1.11431 -3.13414 -1.00422 -3.13631 1.12704 0.01903 -3.12085 2.19054 -0.94934 -2.14931 0.99399 0.18015 -2.98295 2.37343 -0.78968 -1.96681 1.15328 1.04135 3.13951 -1.04547 -1.08607 1.01209 3.11030 -3.11368 -1.01552 1.08269 -1.04218 1.04552 -3.14026 1.08611 -3.10937 -1.01197 3.11431 -1.08118 1.01623 -3.08566 0.07627 0.05431 -3.06694 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00014 -0.00013 -0.00013 -0.00014 -0.00013 -0.00013 -0.00010 -0.00009 -0.00009 0.00023 0.00046 0.00037 0.00032 0.00054 0.00045 0.00030 0.00053 0.00044 0.00013 0.00003 -0.00010 0.00003 -0.00008 -0.00021 0.00004 -0.00006 -0.00019 0.00011 0.00009 0.00010 0.00010 0.00008 0.00009 0.00010 0.00008 0.00009 -0.00009 -0.00009 -0.00010 -0.00011 -0.00011 -0.00012 -0.00010 -0.00010 -0.00011 -0.00045 -0.00043 -0.00062 -0.00059 -0.00061 -0.00059 0.00084 0.00077 0.00099 0.00092 0.00104 0.00097 -0.00005 -0.00003 -0.00004 -0.00002 0.00000 -0.00001 -0.00005 -0.00003 -0.00003 -0.00008 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 -0.00007 -0.00007 0.00042 0.00048 0.00039 0.00046 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00005 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00004 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00012 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00007 -0.00002 0.00005 0.00000 0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00009 0.00009 -0.00009 0.00012 -0.00001 -0.00004 0.00013 -0.00012 0.00009 -0.00011 0.00006 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00006 0.00003 0.00003 -0.00006 0.00002 0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00034 0.00036 0.00034 0.00033 0.00035 0.00033 0.00034 0.00036 0.00034 0.00052 0.00052 0.00052 0.00053 0.00052 0.00053 0.00051 0.00051 0.00051 -0.00004 0.00002 -0.00002 -0.00008 -0.00002 -0.00006 -0.00005 0.00001 -0.00003 -0.00024 -0.00022 -0.00025 -0.00019 -0.00018 -0.00020 -0.00023 -0.00022 -0.00024 0.00072 0.00092 0.00094 0.00073 0.00093 0.00094 0.00074 0.00094 0.00095 0.00050 0.00030 0.00022 0.00043 0.00023 0.00015 0.00047 0.00027 0.00019 0.00034 0.00036 0.00035 0.00035 0.00037 0.00036 0.00034 0.00036 0.00035 -0.00028 -0.00028 -0.00029 -0.00029 -0.00028 -0.00029 -0.00028 -0.00028 -0.00029 -0.00145 -0.00124 -0.00164 -0.00144 -0.00164 -0.00144 0.00132 0.00137 0.00154 0.00159 0.00159 0.00164 0.00018 0.00019 0.00017 0.00017 0.00018 0.00016 0.00017 0.00018 0.00016 -0.00004 -0.00004 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00046 0.00042 0.00027 0.00022 2.38206 2.38193 2.91903 2.91992 2.09848 2.09841 2.92337 2.91892 2.09868 2.09336 2.90735 2.09279 2.09280 2.91133 2.09361 2.09273 2.92102 2.09785 2.09792 2.92167 2.09881 2.09754 2.86669 2.09781 2.09874 2.87063 2.09395 2.10084 2.91776 2.09632 2.09630 2.91769 2.09643 2.09593 2.94771 2.09091 2.08920 2.09092 2.09112 2.09085 2.08935 1.97132 1.91134 1.91216 1.90537 1.90602 1.85392 1.96851 1.90789 1.90795 1.90679 1.90514 1.86467 1.96130 1.91692 1.91723 1.90877 1.91016 1.84588 1.97838 1.90573 1.90254 1.89895 1.90677 1.86831 1.97729 1.90794 1.90856 1.90609 1.90635 1.85352 1.97581 1.91120 1.90613 1.90548 1.90573 1.85563 1.99086 1.94629 1.94386 1.88118 1.88167 1.80960 1.99355 1.95588 1.93954 1.89113 1.85732 1.81534 1.97106 1.90521 1.90566 1.91185 1.91204 1.85436 1.97202 1.90527 1.90397 1.91203 1.91211 1.85473 2.16543 2.08068 2.03707 2.16840 2.07817 2.03642 1.93672 1.94680 1.93688 1.88150 1.87774 1.88142 1.93775 1.93647 1.94629 1.87811 1.88114 1.88130 -3.13640 -1.00743 1.01582 -1.00895 1.12002 -3.13991 1.01791 -3.13631 -1.11305 3.13717 1.00718 -1.01525 1.00636 -1.12363 3.13713 -1.01369 3.13950 1.11708 3.13382 1.01385 -1.02168 1.00891 -1.11105 3.13659 -1.02653 3.13669 1.10115 -3.12776 -0.99719 1.02822 -1.00223 1.12834 -3.12943 1.03100 -3.12161 -1.09620 3.13420 0.99815 -1.01418 1.00062 -1.13543 3.13542 -1.01402 3.13312 1.12079 1.27139 -0.88766 -2.91037 -2.88803 1.23611 -0.78660 -0.85393 -3.01298 1.24749 -3.14092 -1.00976 1.01053 -1.00990 1.12126 3.14156 1.01026 3.14142 -1.12147 -3.13193 1.01916 -1.00067 1.01749 -1.11460 -3.13443 -1.00450 -3.13659 1.12676 0.01758 -3.12210 2.18890 -0.95078 -2.15095 0.99255 0.18148 -2.98158 2.37497 -0.78809 -1.96521 1.15491 1.04153 3.13970 -1.04530 -1.08590 1.01227 3.11046 -3.11351 -1.01534 1.08285 -1.04222 1.04548 -3.14030 1.08608 -3.10941 -1.01200 3.11428 -1.08121 1.01620 -3.08520 0.07669 0.05458 -3.06671 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.005656 0.001203 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.912041e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 15 15 15 16 16 16 13 14 5 7 17 18 6 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 15 33 34 16 35 36 14 37 38 39 40 41 42 1.2605 1.2605 1.5447 1.5452 1.1105 1.1104 1.547 1.5446 1.1106 1.1078 1.5385 1.1075 1.1075 1.5406 1.1079 1.1074 1.5457 1.1101 1.1102 1.5461 1.1106 1.11 1.517 1.1101 1.1106 1.5191 1.1081 1.1117 1.544 1.1093 1.1093 1.544 1.1094 1.1091 1.5599 1.1065 1.1056 1.1065 1.1066 1.1064 1.1056 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 5 7 7 17 6 6 6 8 8 19 3 3 3 9 9 21 4 4 4 10 10 23 3 3 3 11 11 25 4 4 4 12 12 27 5 5 5 13 13 29 6 6 6 14 14 31 7 7 7 15 15 33 8 8 8 16 16 35 1 1 9 2 2 10 11 11 11 37 37 38 12 12 12 40 40 41 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 15 33 34 33 34 34 16 35 36 35 36 36 9 14 14 10 13 13 37 38 39 38 39 39 40 41 42 41 42 42 112.9499 109.5113 109.5591 109.1695 109.206 106.2214 112.7856 109.3133 109.3182 109.2511 109.1572 106.8395 112.3735 109.8329 109.8484 109.3631 109.4451 105.7619 113.3568 109.1914 109.0051 108.8016 109.2482 107.0453 113.2906 109.3167 109.3522 109.211 109.2257 106.1993 113.2044 109.5046 109.2137 109.1758 109.1902 106.32 114.0691 111.5191 111.3699 107.7892 107.805 103.6833 114.2247 112.0558 111.1346 108.3485 106.423 104.0078 112.9335 109.1602 109.1867 109.5401 109.5519 106.2472 112.9898 109.1634 109.089 109.5509 109.5557 106.2685 124.0737 119.2127 116.7136 124.2438 119.069 116.676 110.9653 111.5438 110.9748 107.8014 107.5866 107.7986 111.0255 110.9511 111.5133 107.6078 107.7816 107.7913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 7 7 7 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 8 8 8 19 19 19 20 20 20 6 6 6 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 4 4 4 27 27 27 28 28 28 5 5 29 29 30 30 6 6 31 31 32 32 7 7 7 33 33 33 34 34 34 8 8 8 35 35 35 36 36 36 1 1 9 3 3 3 3 3 3 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 9 21 22 9 21 22 9 21 22 11 25 26 11 25 26 11 25 26 10 23 24 10 23 24 10 23 24 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 15 33 34 15 33 34 15 33 34 16 35 36 16 35 36 16 35 36 1 14 1 14 1 14 2 13 2 13 2 13 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 2 10 2 -179.7217 -57.7422 58.1831 -57.8272 64.1522 -179.9225 58.3027 -179.7179 -63.7926 179.7167 57.6773 -58.1993 57.6302 -64.4092 179.7142 -58.1095 179.8512 63.9746 179.557 58.0885 -58.5369 57.8109 -63.6577 179.717 -58.8131 179.7183 63.093 -179.1937 -57.1219 58.9269 -57.4124 64.6594 -179.2918 59.0854 -178.8428 -62.794 179.535 57.1368 -58.1618 57.2891 -65.1091 179.5923 -58.1411 179.4607 64.162 72.8169 -50.8762 -166.7646 -165.4962 70.8107 -45.0777 -48.9534 -172.6465 71.4651 -179.9812 -57.8756 57.879 -57.8829 64.2227 179.9773 57.8642 179.9699 -64.2755 -179.4302 58.4099 -57.3177 58.3145 -63.8454 -179.573 -57.5377 -179.6975 64.5748 1.0906 -178.8118 125.5089 -54.3934 -123.1464 56.9512 10.3221 -170.9103 135.9873 -45.245 -112.6897 66.0779 59.665 179.8807 -59.9008 -62.2272 57.9885 178.2071 -178.4005 -58.1848 62.0338 -59.7128 59.9036 -179.9237 62.2296 -178.154 -57.9813 178.4368 -61.9468 58.2259 -176.7954 4.3702 3.112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 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3.956250 3.986965 0.000000 6.796047 7.817305 2.581768 10.659834 3.960826 10.328433 1.545735 12.026323 5.143439 9.084922 0.000000 7.478235 5.437830 10.166293 2.580346 9.178716 3.960455 11.523922 1.546086 7.845682 5.160165 12.595867 0.000000 1.260522 2.435725 3.930853 4.586144 2.563585 3.989388 5.139003 6.063637 1.516992 2.620792 6.479748 6.977159 0.000000 2.437546 1.260457 5.181109 3.238262 3.990845 2.569314 6.528236 4.631318 2.619576 1.519053 7.762722 5.665375 1.559928 0.000000 7.853070 9.245283 3.959914 11.988845 5.151319 11.646273 2.575515 13.395481 6.484890 10.334760 1.544021 13.951118 7.714446 9.088283 0.000000 8.956062 6.717387 11.585165 3.959327 10.641111 5.151449 12.975980 2.576612 9.265208 6.498948 14.004742 1.543981 8.425887 7.045476 15.388936 0.000000 4.837536 5.223209 1.110468 7.981009 2.182891 7.800350 2.178873 9.301925 2.791015 6.696614 2.806536 9.816308 4.211161 5.290338 4.245941 11.211523 0.000000 4.839020 5.267810 1.110426 8.353552 2.183477 7.851793 2.179316 9.669146 2.795501 6.687585 2.810851 10.421363 4.219260 5.308782 4.249210 11.781208 1.776265 0.000000 4.934512 3.995770 8.307869 1.110570 7.076705 2.182418 9.543899 2.179550 5.897486 2.809877 10.804888 2.804277 4.724762 3.627483 12.055274 4.247843 8.174203 8.665992 0.000000 4.859155 2.732667 7.418843 1.107751 6.403331 2.180387 8.794952 2.176239 5.040550 2.816663 9.905609 2.814840 4.207452 2.916692 11.268790 4.247905 7.163321 7.655281 1.781363 0.000000 2.800176 4.808720 2.184791 6.971095 1.107457 6.672463 2.809384 8.466331 2.173311 5.310483 4.252625 9.090276 2.796156 4.264420 5.271863 10.596777 2.545617 3.100688 6.900172 6.407949 0.000000 2.800201 4.851476 2.184992 7.387720 1.107460 6.727464 2.813067 8.861135 2.174370 5.294804 4.258090 9.732287 2.803943 4.282235 5.278293 11.189606 3.100435 2.544126 7.469006 6.945814 1.766138 0.000000 4.963578 3.944246 8.640645 2.178859 7.343924 1.107906 9.917688 2.800816 6.087096 2.168187 11.218210 4.240026 4.782099 3.491029 12.492388 5.264040 8.767232 8.744565 2.532100 3.092392 7.463393 7.432468 0.000000 4.882088 2.652409 7.782593 2.176082 6.690261 1.107422 9.191789 2.801248 5.254424 2.173620 10.347597 4.247426 4.265143 2.739622 11.727687 5.266579 7.825761 7.738023 3.092701 2.523865 7.002787 6.900018 1.781327 0.000000 5.285900 7.039016 2.180536 9.458711 2.801951 9.189196 1.110137 10.916869 4.232762 7.845804 2.179674 11.453629 5.259273 6.699680 2.801689 12.939794 2.536382 3.095495 9.414122 8.798340 2.578726 3.131306 10.008082 9.423050 0.000000 5.293091 7.074985 2.181022 9.778870 2.806626 9.237130 1.110172 11.234874 4.238964 7.842832 2.179891 11.979329 5.270351 6.718215 2.801787 13.439292 3.095548 2.534496 9.848351 9.206495 3.132599 2.587821 9.992896 9.354013 1.775539 0.000000 6.959806 5.217556 10.246977 2.182886 9.085364 2.798608 11.600249 1.110641 7.732641 4.237923 12.798172 2.179899 6.611289 5.197035 14.137472 2.806092 10.126763 10.404251 2.541951 3.094389 9.104771 9.406014 2.566381 3.119484 11.616435 11.863034 0.000000 6.903799 4.330115 9.535323 2.178620 8.566620 2.808015 10.986107 1.109971 7.097880 4.246807 12.042208 2.179589 6.250184 4.729914 13.465901 2.799946 9.322514 9.576751 3.094538 2.521747 8.729742 8.994026 3.135252 2.577528 11.114488 11.331621 1.777184 0.000000 3.171001 2.715289 2.815217 5.420131 2.202789 5.242663 4.261143 6.746028 1.110102 4.256644 5.284199 7.367699 2.136019 2.807858 6.690265 8.772484 2.586299 3.131122 5.694435 4.636281 2.568911 3.109702 6.243845 5.289374 4.459813 4.798362 7.550449 6.782189 0.000000 3.159695 2.787977 2.821031 5.935042 2.201299 5.304707 4.266962 7.225421 1.110616 4.228246 5.294929 8.134550 2.136604 2.827576 6.700093 9.469349 3.135923 2.597284 6.357471 5.343690 3.108111 2.561945 6.199164 5.149113 4.798164 4.467258 7.901306 7.112412 1.746164 0.000000 2.605704 3.226435 6.631192 2.799267 5.205141 2.209825 7.747357 4.256676 4.220268 1.108092 9.143741 5.267599 2.753245 2.143630 10.304347 6.683836 6.803790 6.971205 2.575341 3.087297 5.104498 5.320780 2.607692 3.109373 7.681107 7.834975 4.478390 4.789640 4.477357 4.709514 0.000000 2.912557 3.089492 6.687254 3.533541 5.319428 2.200977 7.856634 4.762718 4.251305 1.111700 9.213461 6.083176 2.879954 2.120919 10.412696 7.335590 7.035810 6.766095 3.759964 3.875353 5.550072 5.201876 2.433580 2.607481 8.016443 7.785971 4.869343 4.967879 4.763190 4.347276 1.749315 0.000000 7.077768 7.769909 2.808012 10.544195 4.246184 10.362520 2.178410 11.859461 5.256973 9.209094 1.109321 12.309730 6.648292 7.830909 2.181823 13.692024 2.575340 3.133233 10.696513 9.710418 4.443725 4.788541 11.310310 10.375075 2.533324 3.093731 12.696482 11.869398 5.161596 5.465613 9.263688 9.463997 0.000000 7.083593 7.802523 2.808453 10.832358 4.249589 10.405234 2.178748 12.152805 5.262123 9.206848 1.109315 12.800183 6.657349 7.846955 2.181972 14.164849 3.127171 2.580533 11.080679 10.081650 4.786721 4.452784 11.297139 10.312556 3.093802 2.534313 12.922549 12.072902 5.456678 5.177703 9.391976 9.270004 1.774759 0.000000 7.412526 5.875135 10.319715 2.810631 9.257685 4.246150 11.595819 2.178806 8.031262 5.277917 12.727292 1.109386 7.072810 5.899177 14.016644 2.181975 9.983068 10.680032 2.577135 3.148422 9.042927 9.798494 4.425121 4.779355 11.425002 12.042212 2.530883 3.093568 7.579648 8.452413 5.151851 6.214344 12.450169 13.018768 0.000000 7.350725 5.096927 9.604607 2.800792 8.739938 4.247555 10.972126 2.177638 7.413517 5.278077 11.957946 1.109114 6.727744 5.484503 13.329714 2.181835 9.157339 9.867712 3.115161 2.579362 8.655164 9.394757 4.774025 4.441762 10.904302 11.509885 3.093102 2.534475 6.805935 7.712689 5.416265 6.285727 11.596673 12.167615 1.774895 0.000000 7.867422 9.483354 4.281525 12.019547 5.306182 11.768504 2.840999 13.449937 6.699596 10.438274 2.197909 13.926859 7.833382 9.249053 1.106464 15.391430 4.469122 4.812692 11.989884 11.306125 5.192615 5.493636 12.602411 11.945627 2.613895 3.162151 14.187071 13.604822 6.851968 7.083710 10.294046 10.572686 2.548392 3.108223 13.910218 13.306073 0.000000 8.860603 10.018467 4.779954 12.836096 6.092451 12.523273 3.539203 14.204998 7.339798 11.257280 2.204521 14.726296 8.641850 9.958212 1.105554 16.134848 4.933554 4.938763 12.944601 12.069903 6.262176 6.269648 13.401238 12.550939 3.817812 3.818962 14.984670 14.228651 7.465875 7.478247 11.271011 11.356154 2.529385 2.530801 14.829881 14.056544 1.787304 0.000000 7.875023 9.511625 4.283109 12.276336 5.310840 11.808160 2.842987 13.712419 6.705266 10.438252 2.198031 14.366268 7.843065 9.264460 1.106465 15.817431 4.811131 4.471318 12.337757 11.629953 5.492912 5.204018 12.592459 11.892636 3.165204 2.616201 14.392675 13.785195 7.079560 6.863992 10.412502 10.400417 3.108169 2.547446 14.426036 13.810792 1.785593 1.787273 0.000000 9.289477 7.264978 12.231156 4.285902 11.196017 5.308266 13.606365 2.843597 9.830047 6.714389 14.702544 2.198719 8.864431 7.466788 16.068731 1.106574 11.933356 12.424017 4.478871 4.815304 11.145513 11.661664 5.186503 5.483357 13.565324 14.002213 2.620150 3.160310 9.435754 10.029404 6.865731 7.447334 14.450264 14.861066 2.549521 3.108684 16.068264 16.854067 16.442422 0.000000 9.239756 6.647798 11.629619 4.279704 10.768579 5.310648 13.074683 2.843880 9.328636 6.715198 14.036671 2.197666 8.589788 7.141937 15.468317 1.106427 11.246289 11.728283 4.810230 4.461425 10.830364 11.322157 5.490744 5.191738 13.125851 13.543638 3.171632 2.614212 8.821661 9.410573 7.067686 7.508497 13.715872 14.115999 3.108043 2.546422 15.543573 16.172363 15.901117 1.785893 0.000000 9.658330 7.478900 12.133923 4.778379 11.240917 6.092120 13.496031 3.539926 9.909713 7.355619 14.483810 2.204164 9.132978 7.825304 15.849899 1.105637 11.682434 12.384510 4.933322 4.939390 11.129644 11.855714 6.251850 6.257923 13.403292 14.022119 3.821214 3.817439 9.332813 10.175878 7.452542 8.250653 14.102538 14.691704 2.529082 2.530562 15.802972 16.571924 16.335377 1.787235 1.787226 0.000000 1.3122511 0.1072270 0.1026649 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= 192 192 192 192 192 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 54370 LenC2= 8501 LenP2D= 26426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.74D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 194 194 194 194 194 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.073163726132 -698.248914507451 -0.175750781320 -698.449217461355 -0.200302953903 -697.570074676378 0.879142784976 -698.486472381040 -0.916397704662 -698.573738734008 -0.087266352968 -698.574785158393 -0.001046424385 -698.574841797342 -0.000056638949 -698.574845004877 -0.000003207536 -698.574801979944 0.000043024933 -698.574801697379 0.000000282566 -698.574802125835 -0.000000428456 -698.574802150067 -0.000000024232 -698.574802155558 -0.000000005491 -698.574802155640 -0.000000000082 -698.574802155667 -0.000000000027 -698.574802155673 -0.000000000006 -698.574802156 17 6.955988226314e+02 -3.701151708304e+03 1.269262243729e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.12130062e-01 -7.25577449e-01 -4.98714694e-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 39 40 41 42 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006737770 0.071819436 -0.037297040 -0.022914836 -0.023774521 0.075521679 -0.000586493 0.004336845 -0.002372699 0.001433775 -0.003582665 0.003164020 -0.001120473 0.001068657 0.000499009 0.000840146 -0.002718148 -0.002016346 0.000620530 -0.004389445 0.002798297 0.001179186 0.004869669 0.002286326 0.011446005 0.001222653 0.006547285 -0.011744466 -0.000400605 -0.011055693 0.000938056 0.000211132 0.000033868 -0.000632121 0.000007374 0.000706676 -0.016577644 -0.070402316 0.034074164 0.031042391 0.024540644 -0.070159270 0.005744158 -0.001978407 0.001495422 -0.004623795 0.002975338 0.002892454 0.000043050 0.000894759 0.001618885 0.000303482 -0.001401963 -0.001741567 -0.000832850 0.000891090 -0.002817416 -0.001562040 -0.001369201 -0.001106570 -0.000021774 -0.001912102 0.000386515 0.000327229 -0.001039354 0.000272682 -0.000893304 0.000888470 -0.000457184 -0.000098817 0.001393430 0.000337648 -0.000214066 0.000756372 0.001747060 -0.000015479 -0.001125127 -0.001765654 -0.000796320 0.000558250 -0.002408983 0.000627660 -0.000614967 0.001641684 -0.001957175 0.000219030 -0.003420658 -0.002635317 0.000133401 -0.000711013 0.002766231 -0.002693926 0.002444082 0.004169890 0.000788838 0.001681157 -0.000918685 0.000679958 0.000895115 -0.000800289 -0.000604813 -0.001159572 0.000430238 0.000328444 -0.001478825 0.000964381 -0.000743892 0.000377907 -0.000413374 0.006002433 0.002950404 0.005891420 -0.003144108 0.002037169 -0.000058306 0.000361424 -0.006806985 -0.002231348 -0.001553277 -0.006484348 0.000972231 -0.005567349 0.003765276 -0.004828856 0.004068540 0.003085039 0.075521679 0.014723787 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.590458557525 -698.590486782035 -0.000028224510 -698.590486523961 0.000000258073 -698.590486891212 -0.000000367251 -698.590486921792 -0.000000030580 -698.590486923070 -0.000000001278 -698.590486923450 -0.000000000380 -698.590486923456 -0.000000000006 -698.590486923 8 6.948584292077e+02 -3.677759201892e+03 1.258073479961e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 939524096 MDV= 684473756 LenX= 684473756 LenY= 684428371 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= 22578 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 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 -18.782018 -18.781938 -10.004485 -10.004357 -9.911734 -9.911579 -9.895162 -9.895050 -9.891123 -9.888231 -9.886901 -9.886065 -9.885641 -9.883985 -9.878966 -9.877033 -0.981608 -0.966986 -0.734690 -0.732482 -0.705758 -0.703116 -0.663596 -0.653673 -0.613103 -0.589902 -0.555834 -0.530333 -0.513757 -0.511585 -0.509932 -0.457926 -0.441149 -0.437166 -0.419168 -0.414915 -0.402747 -0.402240 -0.385015 -0.377598 -0.373153 -0.371330 -0.361445 -0.350994 -0.348784 -0.340810 -0.334183 -0.331091 -0.326147 -0.318055 -0.310684 -0.303671 -0.298051 -0.285610 -0.285061 -0.282987 -0.279894 -0.274246 -0.273960 -0.271396 -0.268293 -0.256631 -0.200148 -0.132174 -0.022419 0.077426 0.078898 0.089115 0.091740 0.097542 0.102115 0.110977 0.113363 0.131486 0.133607 0.136098 0.140651 0.143101 0.149231 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13257 0.85911 0.98057 0.86929 1.33869 0.98772 1.02992 0.42698 0.28187 0.26675 1.13256 0.85911 0.97959 0.87097 1.33362 0.98173 1.04229 0.42604 0.28964 0.26277 1.17430 0.81422 0.72301 0.62243 0.86398 0.89934 0.88938 0.05418 0.16773 0.15255 1.17430 0.81424 0.72441 0.61676 0.87785 0.88746 0.88936 0.09874 0.15452 0.14034 1.17428 0.81424 0.72237 0.62182 0.84758 0.90970 0.90514 0.04896 0.17339 0.14942 1.17429 0.81423 0.72207 0.63407 0.85409 0.91036 0.89454 0.08363 0.16499 0.12788 1.17431 0.81423 0.72471 0.61342 0.86007 0.89891 0.89147 0.05017 0.17286 0.15217 1.17432 0.81424 0.72491 0.61426 0.86918 0.89377 0.88752 0.08677 0.15857 0.11907 1.17423 0.81415 0.72453 0.64827 0.87206 0.91471 0.90395 0.07875 0.20270 0.17245 1.17424 0.81414 0.72385 0.66074 0.86910 0.92624 0.89344 0.08090 0.21687 0.15881 1.17431 0.81428 0.72431 0.60787 0.85669 0.90065 0.89179 0.05164 0.17112 0.16362 1.17431 0.81428 0.72439 0.60824 0.86852 0.89315 0.88735 0.07807 0.16575 0.14374 1.17471 0.81366 0.79372 0.42349 0.91873 0.72915 0.78386 0.07283 0.11308 0.07792 1.17472 0.81368 0.79501 0.41861 0.91517 0.71757 0.79729 0.06725 0.11954 0.07363 1.17426 0.81436 0.72493 0.68457 0.87763 0.90708 0.91432 0.15819 0.21415 0.22616 1.17426 0.81436 0.72507 0.68410 0.87383 0.91172 0.91322 0.15153 0.22273 0.22439 0.51339 0.29880 0.51347 0.29843 0.51362 0.30261 0.51372 0.26279 0.51202 0.27462 0.51206 0.27391 0.51373 0.28362 0.51082 0.27267 0.51329 0.29714 0.51327 0.29708 0.51342 0.30536 0.51305 0.29443 0.50274 0.23903 0.50287 0.24375 0.50335 0.23790 0.50254 0.24643 0.51410 0.29115 0.51412 0.29114 0.51416 0.29254 0.51394 0.28897 0.51088 0.27884 0.51135 0.27266 0.51088 0.27886 0.51095 0.28012 0.51087 0.27825 0.51136 0.27339 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.173473 -0.178326 -0.361114 -0.377976 -0.366890 -0.380157 -0.352324 -0.342625 -0.505788 -0.518321 -0.356302 -0.357791 0.098845 0.107531 -0.695644 -0.695224 0.187810 0.188105 0.183772 0.223491 0.213357 0.214030 0.202649 0.216512 0.189575 0.189656 0.181226 0.192518 0.258230 0.253381 0.258747 0.251034 0.194750 0.194746 0.193299 0.197098 0.210286 0.215988 0.210262 0.208926 0.210880 0.215252 0.00000 6.75158376e-02 -6.73189075e-02 1.98674330e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1716 -0.1711 0.0505 0.2475 -96.7367 -103.2639 -103.0600 -3.8609 5.2476 5.4158 4.2835 -2.2437 -2.0398 -3.8609 5.2476 5.4158 -17.7375 -1.1474 138.5479 -4.8209 -2.7726 33.0508 -20.9552 -14.1495 44.7247 6.2825 -13515.1665 -345.0703 -1057.0658 -86.6762 -28.4268 -21.3390 -24.0393 -44.4621 12.0728 -2272.1453 -2361.9799 -239.9234 -0.0865 -24.9094 -19.0207 0 -698.5904869 8.528E-9 8.175E-6 3.1846981,-1.6681561,-1.5165419,-2.8705013,3.9014698,4.0265272 C01 [X(C14H26O2)] 0.0675158 -0.0673189 0.0198674 @ 0.000000877 0.000007867 0.000015317 0.000001820 0.000002056 -0.000022077 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-0.000009275 0.000002627 -0.000002430 -0.000000359 0.000008409 -0.000011585 -0.000003062 -0.000002142 -0.000014287 -0.000001703 -0.000001806 -0.000004343 0.000001302 0.000001319 -0.000000295 -0.000002769 -0.000000691 -0.000005548 0.000005087 -0.000001137 -0.000008580 0.000001992 -0.000001407 -0.000000295 0.000005989 0.000000812 -0.000001787 0.000001527 0.000000011 0.000003848 0.000001326 -0.000000120 -0.000006024 -0.000000378 -0.000000413 -0.000010578 -0.000003636 -0.000001637 -0.000012123 0.000002064 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,7,8,3,4,5,6,9,10,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.3,14.3,15.1,16.1/rA:42O1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000237515 EM64L-G09RevD.01 10-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:15,16,11,12,7,8,3,4,5,6,9,10,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.3,14.3,15.1,16.1/rA:42O1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32447.inp" -scrdir="/scratch/" chk=000237515-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 000237515 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000057 0.000020 0.076013 0.026708 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.288174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1026.2368426014 212 488 212 63 63 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,7,8,3,4,5,6,9,10,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.3,14.3,15.1,16.1/rA:42O1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.551742 0.000000 4.406034 5.286820 0.000000 5.036417 3.326787 8.125934 0.000000 2.873482 4.394837 1.544688 6.981178 0.000000 4.387354 2.891597 7.747666 1.546983 6.523609 0.000000 5.324377 6.762637 1.545157 9.465621 2.575831 9.080439 0.000000 6.560765 4.479892 9.506989 1.544634 8.436485 2.574860 10.893135 0.000000 2.456182 2.866266 2.561691 5.650346 1.538506 5.187337 3.945286 7.047795 0.000000 2.870164 2.459906 6.516895 2.579972 5.183674 1.540581 7.759268 3.956250 3.986965 0.000000 6.796048 7.817305 2.581768 10.659833 3.960826 10.328433 1.545735 12.026323 5.143440 9.084923 0.000000 7.478235 5.437830 10.166293 2.580346 9.178716 3.960455 11.523923 1.546086 7.845682 5.160165 12.595867 0.000000 1.260521 2.435725 3.930853 4.586144 2.563585 3.989387 5.139004 6.063637 1.516992 2.620792 6.479748 6.977159 0.000000 2.437545 1.260457 5.181109 3.238262 3.990845 2.569314 6.528236 4.631317 2.619576 1.519053 7.762723 5.665375 1.559928 0.000000 7.853069 9.245282 3.959914 11.988844 5.151319 11.646273 2.575514 13.395481 6.484890 10.334760 1.544021 13.951118 7.714446 9.088283 0.000000 8.956062 6.717387 11.585164 3.959327 10.641110 5.151448 12.975980 2.576612 9.265208 6.498947 14.004742 1.543981 8.425886 7.045475 15.388936 0.000000 4.837536 5.223209 1.110468 7.981009 2.182890 7.800350 2.178873 9.301925 2.791015 6.696615 2.806536 9.816309 4.211162 5.290339 4.245940 11.211523 0.000000 4.839020 5.267810 1.110426 8.353553 2.183478 7.851793 2.179316 9.669146 2.795501 6.687585 2.810851 10.421363 4.219261 5.308783 4.249208 11.781209 1.776264 0.000000 4.934513 3.995771 8.307869 1.110570 7.076705 2.182418 9.543899 2.179550 5.897486 2.809878 10.804888 2.804276 4.724762 3.627483 12.055274 4.247842 8.174204 8.665993 0.000000 4.859154 2.732666 7.418843 1.107751 6.403330 2.180386 8.794952 2.176239 5.040549 2.816662 9.905609 2.814840 4.207451 2.916691 11.268789 4.247905 7.163321 7.655281 1.781363 0.000000 2.800176 4.808720 2.184791 6.971095 1.107457 6.672462 2.809383 8.466331 2.173312 5.310484 4.252625 9.090276 2.796157 4.264421 5.271862 10.596777 2.545617 3.100688 6.900173 6.407948 0.000000 2.800201 4.851476 2.184992 7.387720 1.107460 6.727463 2.813067 8.861134 2.174371 5.294804 4.258090 9.732286 2.803943 4.282236 5.278293 11.189606 3.100435 2.544126 7.469006 6.945814 1.766138 0.000000 4.963578 3.944246 8.640644 2.178858 7.343923 1.107906 9.917688 2.800816 6.087096 2.168187 11.218210 4.240026 4.782098 3.491029 12.492388 5.264040 8.767232 8.744565 2.532100 3.092392 7.463393 7.432468 0.000000 4.882088 2.652410 7.782593 2.176082 6.690262 1.107422 9.191789 2.801248 5.254424 2.173620 10.347597 4.247426 4.265143 2.739622 11.727687 5.266579 7.825761 7.738024 3.092701 2.523865 7.002788 6.900018 1.781326 0.000000 5.285900 7.039016 2.180537 9.458711 2.801952 9.189196 1.110137 10.916869 4.232763 7.845804 2.179674 11.453629 5.259274 6.699681 2.801689 12.939794 2.536383 3.095495 9.414122 8.798340 2.578727 3.131307 10.008083 9.423051 0.000000 5.293091 7.074984 2.181022 9.778870 2.806626 9.237129 1.110171 11.234873 4.238964 7.842832 2.179891 11.979329 5.270351 6.718215 2.801787 13.439291 3.095548 2.534495 9.848351 9.206494 3.132598 2.587820 9.992895 9.354013 1.775539 0.000000 6.959806 5.217556 10.246977 2.182886 9.085364 2.798608 11.600249 1.110641 7.732641 4.237923 12.798173 2.179899 6.611289 5.197035 14.137472 2.806092 10.126764 10.404252 2.541951 3.094390 9.104772 9.406014 2.566382 3.119484 11.616436 11.863033 0.000000 6.903798 4.330115 9.535323 2.178620 8.566619 2.808014 10.986107 1.109971 7.097880 4.246806 12.042208 2.179588 6.250184 4.729913 13.465900 2.799945 9.322514 9.576752 3.094538 2.521747 8.729742 8.994025 3.135252 2.577528 11.114489 11.331620 1.777184 0.000000 3.171000 2.715288 2.815217 5.420130 2.202788 5.242662 4.261143 6.746027 1.110102 4.256643 5.284200 7.367699 2.136018 2.807857 6.690265 8.772483 2.586300 3.131123 5.694435 4.636280 2.568911 3.109702 6.243844 5.289374 4.459813 4.798362 7.550448 6.782189 0.000000 3.159695 2.787977 2.821030 5.935042 2.201298 5.304706 4.266962 7.225421 1.110615 4.228246 5.294929 8.134550 2.136604 2.827576 6.700092 9.469349 3.135923 2.597285 6.357471 5.343690 3.108111 2.561944 6.199164 5.149114 4.798164 4.467257 7.901306 7.112412 1.746164 0.000000 2.605704 3.226435 6.631192 2.799266 5.205141 2.209825 7.747357 4.256675 4.220268 1.108092 9.143742 5.267598 2.753245 2.143630 10.304347 6.683835 6.803791 6.971206 2.575341 3.087296 5.104498 5.320780 2.607691 3.109373 7.681108 7.834975 4.478390 4.789640 4.477356 4.709515 0.000000 2.912557 3.089492 6.687253 3.533541 5.319427 2.200978 7.856633 4.762718 4.251305 1.111700 9.213461 6.083176 2.879954 2.120919 10.412695 7.335589 7.035810 6.766095 3.759965 3.875353 5.550072 5.201876 2.433580 2.607481 8.016443 7.785970 4.869344 4.967879 4.763189 4.347276 1.749315 0.000000 7.077768 7.769909 2.808012 10.544195 4.246184 10.362519 2.178410 11.859461 5.256973 9.209094 1.109321 12.309730 6.648292 7.830910 2.181824 13.692023 2.575340 3.133233 10.696513 9.710417 4.443724 4.788541 11.310310 10.375075 2.533324 3.093731 12.696482 11.869398 5.161597 5.465613 9.263688 9.463997 0.000000 7.083594 7.802523 2.808453 10.832358 4.249589 10.405234 2.178749 12.152804 5.262123 9.206848 1.109316 12.800183 6.657350 7.846955 2.181972 14.164849 3.127171 2.580533 11.080679 10.081650 4.786721 4.452784 11.297139 10.312557 3.093802 2.534313 12.922549 12.072902 5.456678 5.177703 9.391976 9.270004 1.774759 0.000000 7.412526 5.875135 10.319716 2.810632 9.257685 4.246151 11.595820 2.178807 8.031263 5.277917 12.727292 1.109386 7.072810 5.899177 14.016645 2.181975 9.983069 10.680033 2.577135 3.148424 9.042927 9.798494 4.425122 4.779356 11.425003 12.042212 2.530884 3.093568 7.579648 8.452414 5.151851 6.214345 12.450169 13.018769 0.000000 7.350724 5.096927 9.604607 2.800792 8.739937 4.247554 10.972126 2.177638 7.413517 5.278076 11.957946 1.109114 6.727743 5.484503 13.329714 2.181835 9.157340 9.867713 3.115160 2.579362 8.655164 9.394757 4.774025 4.441762 10.904302 11.509884 3.093101 2.534474 6.805935 7.712689 5.416264 6.285727 11.596673 12.167615 1.774895 0.000000 7.867422 9.483353 4.281525 12.019546 5.306182 11.768503 2.840999 13.449936 6.699596 10.438273 2.197909 13.926859 7.833382 9.249053 1.106464 15.391430 4.469122 4.812691 11.989884 11.306124 5.192615 5.493635 12.602411 11.945627 2.613894 3.162151 14.187071 13.604822 6.851968 7.083709 10.294046 10.572686 2.548392 3.108223 13.910218 13.306073 0.000000 8.860603 10.018466 4.779955 12.836096 6.092452 12.523273 3.539204 14.204998 7.339798 11.257280 2.204521 14.726297 8.641850 9.958213 1.105554 16.134848 4.933554 4.938762 12.944602 12.069903 6.262176 6.269648 13.401238 12.550939 3.817812 3.818963 14.984670 14.228651 7.465876 7.478247 11.271012 11.356154 2.529386 2.530801 14.829881 14.056544 1.787305 0.000000 7.875023 9.511625 4.283109 12.276336 5.310840 11.808160 2.842987 13.712419 6.705266 10.438252 2.198031 14.366268 7.843064 9.264460 1.106465 15.817431 4.811130 4.471317 12.337758 11.629953 5.492911 5.204018 12.592458 11.892636 3.165204 2.616202 14.392674 13.785194 7.079560 6.863991 10.412502 10.400416 3.108170 2.547446 14.426036 13.810791 1.785593 1.787274 0.000000 9.289477 7.264978 12.231155 4.285902 11.196016 5.308266 13.606365 2.843597 9.830047 6.714389 14.702544 2.198719 8.864431 7.466788 16.068730 1.106574 11.933356 12.424018 4.478870 4.815304 11.145512 11.661663 5.186504 5.483356 13.565324 14.002213 2.620150 3.160310 9.435753 10.029404 6.865730 7.447335 14.450263 14.861066 2.549521 3.108684 16.068264 16.854067 16.442422 0.000000 9.239755 6.647798 11.629618 4.279703 10.768578 5.310647 13.074682 2.843879 9.328635 6.715197 14.036670 2.197666 8.589787 7.141936 15.468316 1.106427 11.246289 11.728283 4.810229 4.461425 10.830364 11.322156 5.490744 5.191737 13.125851 13.543637 3.171631 2.614211 8.821661 9.410572 7.067685 7.508497 13.715872 14.115999 3.108042 2.546421 15.543572 16.172363 15.901117 1.785893 0.000000 9.658330 7.478900 12.133923 4.778379 11.240916 6.092120 13.496032 3.539926 9.909713 7.355619 14.483810 2.204164 9.132978 7.825303 15.849899 1.105637 11.682434 12.384510 4.933322 4.939391 11.129644 11.855714 6.251850 6.257923 13.403293 14.022119 3.821214 3.817439 9.332812 10.175878 7.452542 8.250653 14.102538 14.691704 2.529082 2.530562 15.802972 16.571924 16.335377 1.787235 1.787226 0.000000 C14H26O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 200.14859999999993 AuxInfo=1/0/N:15,16,11,12,7,8,3,4,5,6,9,10,13,14,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:13.3,14.3,15.1,16.1/rA:42O1O1CCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s3;s4;s5;s6;s7;s8;s1s9;s2s10s13;s11;s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3122514 0.1072270 0.1026649 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= 54370 LenC2= 8501 LenP2D= 26426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.74D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 194 194 194 194 194 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.099941344221 -698.265844219522 -0.165902875301 -698.431401937032 -0.165557717510 -697.431926917267 0.999475019764 -698.490248840776 -1.058321923509 -698.588035604914 -0.097786764138 -698.590263469874 -0.002227864960 -698.590325122578 -0.000061652704 -698.590328744700 -0.000003622122 -698.590515154494 -0.000186409794 -698.590513126892 0.000002027602 -698.590515390348 -0.000002263455 -698.590515436752 -0.000000046405 -698.590515444417 -0.000000007665 -698.590515449188 -0.000000004770 -698.590515449200 -0.000000000012 -698.590515449195 0.000000000005 -698.590515449 17 6.948583254387e+02 -3.677759046169e+03 1.258073362680e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 939524096 MDV= 684473396 LenX= 684473396 LenY= 684428011 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= 22578 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523460 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738314. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.61D+02 5.42D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 5.05D+01 1.64D+00. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 1.67D-01 5.15D-02. 125 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 2.79D-05 3.89D-04. 51 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.15D-09 2.45D-06. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 6.80D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 557 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.389 0.476 141.522 2.529 -8.573 130.392 233.399 -2.055 255.885 6.528 -42.088 245.621 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2065.300S 2018-01-10T00:17:29.000+01:00 -18.78202 -18.78194 -10.00449 -10.00436 -9.91173 -9.91158 -9.89516 -9.89505 -9.89112 -9.88823 -9.88690 -9.88607 -9.88564 -9.88399 -9.87897 -9.87704 -0.98161 -0.96699 -0.73469 -0.73249 -0.70576 -0.70312 -0.66360 -0.65367 -0.61310 -0.58990 -0.55583 -0.53033 -0.51376 -0.51159 -0.50993 -0.45793 -0.44115 -0.43717 -0.41917 -0.41491 -0.40275 -0.40224 -0.38502 -0.37760 -0.37315 -0.37133 -0.36144 -0.35100 -0.34879 -0.34081 -0.33419 -0.33109 -0.32615 -0.31806 -0.31069 -0.30367 -0.29805 -0.28561 -0.28506 -0.28299 -0.27989 -0.27425 -0.27396 -0.27140 -0.26829 -0.25664 -0.20015 -0.13217 -0.02242 0.07742 0.07889 0.08911 0.09174 0.09754 0.10211 0.11098 0.11336 0.13149 0.13360 0.13610 0.14065 0.14309 0.14923 0.14978 0.15236 0.15596 0.15907 0.16329 0.17242 0.17491 0.17976 0.18050 0.18321 0.18401 0.18848 0.19411 0.19919 0.20288 0.20632 0.21438 0.21659 0.22397 0.23035 0.23423 0.24149 0.24346 0.24629 0.25392 0.25563 0.26836 0.27324 0.27836 0.28039 0.28140 0.28428 0.30091 0.30137 0.30659 0.31318 0.31641 0.32398 0.33812 0.34657 0.35051 0.35493 0.36304 0.36763 0.37220 0.38777 0.38980 0.40655 0.41748 0.42884 0.43476 0.44020 0.44865 0.46462 0.46842 0.47372 0.48649 0.49311 0.49846 0.50807 0.51637 0.52979 0.53414 0.54945 0.57655 0.58490 0.61938 0.63913 0.67590 0.69712 0.74659 0.77563 0.80610 0.83313 0.83912 0.84921 0.86134 0.89952 0.90386 0.91193 0.93714 0.94208 0.95306 0.96525 0.99096 0.99397 0.99746 1.00235 1.01059 1.01715 1.03057 1.06301 1.06696 1.07825 1.08370 1.08607 1.08814 1.09261 1.12082 1.14358 1.14535 1.15178 1.15773 1.16969 1.18706 1.19307 1.19586 1.22024 1.24480 1.27210 1.31465 1.37198 1.40397 1.47948 1.52271 1.63183 1.65889 22.38784 22.50670 22.51577 22.55150 22.57742 22.58921 22.62030 22.62509 22.65709 22.65892 22.67818 22.68165 22.68458 22.68560 41.51026 41.51692 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.173471 -0.178308 -0.361093 -0.378021 -0.366863 -0.380138 -0.352316 -0.342679 -0.505794 -0.518437 -0.356294 -0.357781 0.098855 0.107529 -0.695618 -0.695243 0.187799 0.188095 0.183792 0.223505 0.213342 0.214019 0.202657 0.216525 0.189566 0.189646 0.181247 0.192544 0.258226 0.253379 0.258788 0.251053 0.194746 0.194740 0.193309 0.197106 0.210279 0.215984 0.210253 0.208934 0.210885 0.215249 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 O O C C C C C C C C C C C C C C -0.173471 -0.178308 0.014801 0.029277 0.060498 0.039044 0.026897 0.031112 0.005812 -0.008596 0.033193 0.032634 0.098855 0.107529 -0.059103 -0.060175 0.00000 -6.76102923e-02 -1.41226120e-02 6.87368266e-02 1.98388603e+02 4.75683919e-01 1.41521725e+02 2.52940145e+00 -8.57273536e+00 1.30391620e+02 -4.3718 -0.0010 0.0007 0.0015 0.8960 11.4059 16.2228 20.9724 34.2831 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1883 20.9140 34.2522 36.4266 45.8380 51.8646 60.0219 78.8092 100.0768 111.9986 123.6640 132.5085 135.4395 140.9746 189.4973 218.0609 227.8919 229.9180 243.7654 303.5009 316.2218 343.6338 378.7514 410.3177 438.5103 466.9750 516.6505 567.0614 668.0594 717.5579 725.7951 730.5227 745.6113 774.5367 780.7626 833.1227 853.3075 877.9870 884.2919 889.7895 921.5297 962.5544 971.1350 1004.5852 1011.6243 1027.0597 1047.3422 1063.2465 1070.8883 1080.1718 1083.0029 1085.9434 1109.1664 1110.9569 1125.9931 1158.5128 1176.2200 1189.4389 1207.0180 1232.2879 1235.4787 1252.4635 1265.8706 1272.4416 1287.2103 1287.7744 1289.0041 1291.9904 1296.7640 1314.3018 1332.8192 1346.9248 1352.4606 1357.2428 1360.9008 1364.4766 1388.8466 1390.0116 1413.0791 1413.8705 1457.4387 1462.3764 1463.7278 1464.2955 1469.3430 1471.7219 1477.1542 1477.2266 1478.8313 1480.5828 1487.0529 1487.9858 1610.2689 1615.0844 2951.0373 2952.5723 2956.4682 2960.1527 2964.4996 2967.6455 2968.2397 2968.3161 2971.7000 2972.2022 2986.1417 2987.8797 2988.6602 2993.8204 3002.3104 3007.0829 3013.4423 3021.1807 3029.3404 3031.4506 3052.0780 3052.6899 3068.5707 3068.6064 3070.5733 3071.4765 2.9142 3.3029 2.4288 2.5543 2.6810 3.8078 3.2982 1.9350 3.0900 2.1231 1.9950 2.3808 2.0450 3.5592 3.4899 4.3095 1.1262 1.1148 2.8842 3.8160 2.8726 3.2479 3.8340 3.6492 3.2490 2.8417 5.2834 2.1041 2.7519 1.1216 1.1003 1.1382 1.6529 1.4168 1.8900 1.6953 1.4346 1.6033 1.9746 1.8896 3.0423 1.2942 1.2902 2.1333 3.7085 3.2619 2.9584 1.4555 2.4744 2.1549 2.0711 1.6000 1.9431 2.2962 2.4107 2.4809 1.5321 1.6330 1.4919 1.3248 1.3699 1.2886 1.2825 1.1436 1.2002 1.1491 1.1336 1.1003 1.1454 1.3284 1.5021 1.7040 1.5537 1.6629 1.6072 1.7732 1.2187 1.2178 1.1024 1.0975 1.0795 1.0713 1.0680 1.0749 1.0760 1.0733 1.0432 1.0422 1.0731 1.0778 1.0862 1.0866 9.0711 9.4818 1.0591 1.0590 1.0590 1.0614 1.0649 1.0591 1.0613 1.0604 1.0372 1.0365 1.0626 1.0965 1.0609 1.0949 1.0973 1.0987 1.0980 1.0940 1.1040 1.1009 1.1031 1.1034 1.1006 1.1007 1.0994 1.0993 0.0004 0.0009 0.0017 0.0020 0.0033 0.0060 0.0070 0.0071 0.0182 0.0157 0.0180 0.0246 0.0221 0.0417 0.0738 0.1207 0.0345 0.0347 0.1010 0.2071 0.1692 0.2260 0.3241 0.3620 0.3681 0.3651 0.8309 0.3986 0.7236 0.3402 0.3415 0.3579 0.5414 0.5008 0.6788 0.6933 0.6154 0.7282 0.9098 0.8814 1.5222 0.7065 0.7169 1.2684 2.2361 2.0273 1.9120 0.9695 1.6719 1.4814 1.4312 1.1117 1.4084 1.6698 1.8008 1.9619 1.2488 1.3612 1.2806 1.1853 1.2320 1.1910 1.2109 1.0910 1.1716 1.1228 1.1097 1.0821 1.1348 1.3520 1.5721 1.8214 1.6744 1.8048 1.7538 1.9451 1.3850 1.3863 1.2969 1.2927 1.3509 1.3498 1.3482 1.3580 1.3688 1.3697 1.3412 1.3400 1.3827 1.3921 1.4152 1.4175 13.8582 14.5724 5.4342 5.4394 5.4536 5.4797 5.5137 5.4957 5.5092 5.5048 5.3964 5.3946 5.5828 5.7674 5.5833 5.7817 5.8276 5.8538 5.8744 5.8831 5.9692 5.9610 6.0543 6.0584 6.1062 6.1066 6.1072 6.1101 1.2321 0.0484 0.1962 0.1098 0.8844 1.0325 3.2901 1.2074 0.1143 0.8762 0.0991 1.1317 0.0535 1.6739 0.9775 5.3780 0.0340 0.0078 4.9106 4.5880 3.0991 1.1862 14.8169 7.6728 0.0852 3.1157 0.0282 0.2320 9.8008 16.0834 16.3395 1.1351 12.0387 5.6696 3.4604 2.0456 7.5050 2.7288 3.2309 4.0488 70.6218 1.6540 1.7204 3.8874 0.1245 1.5453 1.3636 0.9534 0.1687 0.3065 0.2955 5.4048 5.2012 4.5040 21.0717 2.0754 0.9375 0.3427 2.8752 0.0647 17.6172 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