Gaussian 09 GINC-KIMIK2122 CBGUSER 000115067 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.13489999999985 0 1 AuxInfo=1/0/N:18,19,15,16,20,13,17,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:38OOOOOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;;s15s17;s16s17;s7s17;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s6;s15;s16;s18;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20546.inp" -scrdir="/scratch/" chk=000115067.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000115067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 11 12 12 14 8 28 9 29 10 30 13 31 20 38 9 10 21 11 22 12 23 13 24 25 26 27 15 16 18 32 19 33 18 19 20 34 35 36 37 1.4287 1.4257 1.4273 1.3679 1.4284 0.9726 1.4252 0.9725 1.4273 0.9724 1.4159 0.9727 1.4225 0.9724 1.5289 1.5287 1.097 1.5305 1.097 1.5287 1.0965 1.5254 1.0986 1.0979 1.095 1.0938 1.3915 1.3914 1.3948 1.0863 1.3949 1.0859 1.3947 1.395 1.491 1.0868 1.0869 1.0956 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 8 9 10 13 20 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 26 2 2 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 7 7 7 17 17 36 1 2 3 4 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 14 28 29 30 31 38 9 10 21 10 21 21 8 11 22 11 22 22 8 12 23 12 23 23 9 13 24 13 24 24 2 10 25 10 25 25 11 26 27 26 27 27 15 16 16 18 32 32 19 33 33 19 20 20 17 34 34 17 35 35 17 36 37 36 37 37 112.5499 116.5868 107.4181 107.9851 108.0881 107.6225 107.0241 108.0196 109.4527 106.392 111.2255 111.002 110.5875 109.31 109.3037 107.3978 110.7847 109.3936 110.5793 109.3885 108.254 106.8156 111.3311 110.2639 110.6541 109.9477 107.5449 108.4763 111.7285 111.0487 107.9665 109.7313 110.5237 109.8412 107.9312 109.2662 109.5128 108.5723 107.7532 108.3655 111.4668 111.7417 108.8139 119.7268 119.7838 120.4894 119.7566 120.481 119.7624 119.75 121.2978 118.9423 119.9973 120.0026 120.0001 120.0024 119.2981 120.6994 120.0043 119.3049 120.6898 109.4068 108.8462 108.8434 111.0554 111.0634 107.5618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 11 11 11 14 14 14 12 12 28 28 28 29 29 29 30 30 30 31 31 31 38 38 38 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 8 8 8 22 22 22 5 5 5 8 8 8 23 23 23 1 1 1 9 9 9 24 24 24 2 2 16 16 2 2 15 15 14 14 32 32 14 14 33 33 19 19 20 20 18 18 20 20 18 18 18 19 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 11 12 12 12 12 12 12 14 14 8 8 8 9 9 9 10 10 10 13 13 13 20 20 20 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 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 20 9 13 24 2 10 25 1 10 25 15 16 9 10 21 8 11 22 8 12 23 11 26 27 17 36 37 4 11 22 4 11 22 4 11 22 5 12 23 5 12 23 5 12 23 1 13 24 1 13 24 1 13 24 1 2 25 1 2 25 1 2 25 6 26 27 6 26 27 6 26 27 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 7 36 37 7 36 37 63.2072 -174.936 -58.4018 178.9059 -62.1788 58.7681 -59.2058 -179.7059 61.2814 120.0082 -60.0207 57.9061 179.148 -61.3389 -61.8726 59.5361 179.5394 60.5504 -60.9252 179.8863 -57.9611 62.8992 -179.5145 179.9989 58.4829 -58.477 -69.8046 169.6875 47.5332 170.0608 49.5529 -72.6014 46.4758 -74.0321 163.8135 72.5464 -167.8555 -44.6377 -168.171 -48.5728 74.6449 -44.35 75.2482 -161.534 -176.3958 64.2728 -56.3353 -55.8841 -175.2155 64.1764 65.5749 -53.7565 -174.3646 174.1533 -65.8445 53.0112 53.8835 173.8857 -67.2586 -69.111 50.8912 169.7469 58.7926 -59.7476 178.254 179.5344 60.9942 -61.0042 -58.0753 -176.6155 61.3861 179.9896 -0.0486 0.0187 179.9805 -179.9831 -1.1424 -0.0122 178.8285 -0.0138 -179.9133 -179.9759 0.1246 0.0008 179.6491 -178.8673 0.7811 0.0025 179.9006 -179.9847 -0.0866 0.004 -179.6394 179.9912 0.3478 90.0005 -149.8266 -30.1741 -89.9867 30.1863 149.8387 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 62602 LenC2= 10563 LenP2D= 33708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.38D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00299 0.00437 0.00633 0.00669 0.00858 0.00883 0.01066 0.01340 0.01394 0.01432 0.01478 0.01634 0.02141 0.02156 0.02160 0.02171 0.02180 0.02184 0.02201 0.02254 0.02904 0.03102 0.03128 0.04098 0.04765 0.04804 0.05068 0.05362 0.05504 0.05678 0.05795 0.06024 0.06228 0.06670 0.06748 0.07106 0.07424 0.07554 0.08428 0.09319 0.11141 0.11426 0.11490 0.11767 0.13834 0.13951 0.14005 0.15675 0.15932 0.16001 0.16005 0.16022 0.16093 0.16123 0.16782 0.16962 0.17399 0.18495 0.19100 0.19900 0.20568 0.21902 0.22042 0.22437 0.22758 0.23979 0.24505 0.25005 0.27738 0.27912 0.28566 0.29229 0.30427 0.31554 0.33430 0.33840 0.33915 0.33999 0.34083 0.34163 0.34173 0.34254 0.34459 0.34880 0.35172 0.35182 0.35278 0.35387 0.37207 0.38570 0.41520 0.41886 0.42016 0.42277 0.42598 0.44019 0.44362 0.45409 0.46507 0.46740 0.47270 0.49049 0.52531 0.52793 0.52881 0.53013 0.53614 0.57115 RFO step: Lambda=-1.22557187D-06. 1 2 3 0.00220446 0.00000428 0.00000000 0.00000269 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.80173 2.80396 2.69557 2.67956 2.76894 1.87512 2.79346 1.87742 2.75755 1.87541 2.76276 1.87635 2.80622 1.87608 2.90539 2.91227 2.11107 2.91506 2.08568 2.90129 2.09676 2.89665 2.10998 2.10507 2.09840 2.08109 2.66954 2.67354 2.66040 2.06686 2.66823 2.06664 2.68096 2.67414 2.85373 2.07158 2.07201 2.09917 2.09903 1.98293 2.06801 1.88695 1.90242 1.87106 1.86859 1.89596 1.95033 1.84414 1.91717 1.97324 1.89228 1.88526 1.91886 1.97026 1.81302 1.91251 1.92222 1.92498 1.91720 1.88114 1.94975 1.91923 1.89967 1.89669 1.89183 1.82688 1.90614 1.99904 1.92362 1.91233 1.86812 1.90890 1.91032 1.89123 1.94582 1.93786 1.93051 1.94583 1.85403 1.90203 1.92788 1.90323 2.00599 2.16971 2.10739 2.08381 2.07386 2.12547 2.07510 2.11306 2.09469 2.06634 2.10808 2.10871 2.11382 2.08402 2.08525 2.11985 2.07920 2.08414 1.88478 1.91953 1.92127 1.92326 1.92133 1.89385 1.09049 -3.05211 -1.00568 -3.11953 -1.07419 1.05241 -1.37518 2.85108 0.71340 -2.90558 0.25085 0.83626 2.98914 -1.26464 -1.20305 0.93833 3.02361 -0.97904 -3.06993 1.13083 -1.00898 1.11037 -3.10153 -3.14029 1.04356 -1.04228 -1.08912 3.01899 0.89844 3.11615 0.94107 -1.17948 1.02627 -1.14881 3.01383 1.15763 -3.05803 -0.98215 -2.98725 -0.91973 1.15615 -0.89335 1.17417 -3.03313 -3.12801 1.12294 -1.04279 -0.98309 -3.01533 1.10213 1.13579 -0.89645 -3.06217 3.03255 -1.21991 0.92261 0.94294 2.97367 -1.16700 -1.13477 0.89595 3.03847 1.06113 -1.08390 3.10877 3.13041 0.98538 -1.10514 -0.98105 -3.12608 1.06659 -3.13454 0.01704 -0.00721 -3.13882 3.13929 0.02562 0.01336 -3.10031 -0.00325 -3.12965 3.12805 0.00165 -0.00932 3.13376 3.10465 -0.03546 0.00719 3.13358 -3.12277 0.00362 -0.00080 3.13930 3.12915 -0.01394 1.58441 -2.60179 -0.51356 -1.54527 0.55173 2.63995 0.00000 0.00034 -0.00004 0.00021 -0.00025 0.00002 0.00010 -0.00005 -0.00007 -0.00021 0.00002 -0.00003 -0.00001 -0.00005 0.00007 -0.00015 -0.00001 -0.00004 -0.00005 0.00003 -0.00006 -0.00002 -0.00008 -0.00007 -0.00004 -0.00001 -0.00016 0.00000 0.00002 -0.00001 -0.00005 -0.00005 -0.00009 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00009 -0.00001 -0.00017 -0.00001 0.00002 0.00007 0.00002 -0.00006 0.00010 -0.00003 -0.00001 0.00001 0.00000 -0.00009 0.00001 0.00003 0.00006 0.00001 -0.00003 0.00003 -0.00006 -0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 -0.00003 0.00000 -0.00003 0.00005 -0.00003 0.00000 0.00002 -0.00003 -0.00004 0.00005 0.00005 -0.00002 -0.00001 -0.00002 -0.00003 0.00004 -0.00002 0.00005 -0.00003 -0.00001 -0.00004 0.00005 0.00004 -0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00004 -0.00002 0.00002 -0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00009 -0.00007 -0.00004 -0.00002 0.00000 0.00000 -0.00005 -0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00008 0.00008 0.00007 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 0.00000 0.00003 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-0.00019 -0.00017 -0.00035 -0.00032 0.00124 0.00118 0.00114 0.00140 0.00133 0.00129 0.00006 0.00141 -0.00027 0.00056 -0.00045 0.00011 0.00023 -0.00004 -0.00011 -0.00028 0.00006 0.00000 0.00002 -0.00004 0.00008 -0.00048 0.00000 -0.00016 -0.00006 -0.00007 -0.00008 0.00005 -0.00014 -0.00013 -0.00004 -0.00002 -0.00036 0.00006 0.00015 0.00000 -0.00013 -0.00006 -0.00014 0.00006 -0.00002 -0.00003 -0.00004 -0.00003 -0.00006 -0.00025 -0.00061 -0.00099 -0.00003 0.00023 0.00011 0.00015 -0.00018 0.00079 -0.00013 -0.00058 0.00006 0.00004 -0.00044 0.00048 0.00009 -0.00014 0.00027 -0.00024 0.00034 -0.00065 -0.00026 -0.00022 0.00046 0.00032 -0.00020 -0.00008 -0.00014 0.00014 0.00032 -0.00007 -0.00029 0.00014 -0.00008 -0.00023 0.00012 0.00032 -0.00005 -0.00013 0.00019 0.00010 -0.00003 -0.00009 0.00035 -0.00060 0.00025 -0.00021 0.00032 -0.00011 -0.00001 -0.00047 0.00047 0.00017 -0.00003 -0.00014 0.00001 -0.00006 0.00005 -0.00021 0.00017 0.00004 -0.00007 -0.00005 0.00002 -0.00002 0.00013 -0.00001 -0.00046 -0.00044 -0.00064 0.00107 0.00072 0.00115 -0.00158 -0.00147 -0.00179 0.00244 0.00254 -0.00644 -0.00674 -0.00632 -0.00117 -0.00134 -0.00132 -0.00199 -0.00152 -0.00135 0.00103 0.00104 0.00098 0.00014 0.00023 0.00026 0.00265 0.00244 0.00266 0.00216 0.00195 0.00217 0.00242 0.00221 0.00243 -0.00071 -0.00144 -0.00090 -0.00074 -0.00147 -0.00093 -0.00099 -0.00172 -0.00118 -0.00085 -0.00070 -0.00097 -0.00119 -0.00104 -0.00130 -0.00111 -0.00095 -0.00122 0.00023 -0.00017 0.00003 0.00033 -0.00007 0.00013 -0.00029 -0.00069 -0.00049 -0.00236 -0.00224 -0.00217 -0.00258 -0.00246 -0.00239 -0.00212 -0.00199 -0.00192 -0.00005 -0.00009 -0.00016 -0.00020 0.00004 0.00026 0.00015 0.00037 -0.00004 0.00003 0.00000 0.00008 0.00006 0.00002 -0.00017 -0.00022 0.00025 0.00017 0.00055 0.00047 -0.00026 -0.00021 -0.00056 -0.00051 0.00134 0.00123 0.00129 0.00165 0.00154 0.00159 2.80180 2.80537 2.69530 2.68011 2.76849 1.87522 2.79370 1.87738 2.75743 1.87513 2.76282 1.87635 2.80624 1.87604 2.90547 2.91179 2.11107 2.91491 2.08562 2.90122 2.09669 2.89670 2.10984 2.10493 2.09836 2.08107 2.66918 2.67359 2.66054 2.06687 2.66810 2.06659 2.68082 2.67420 2.85371 2.07154 2.07197 2.09914 2.09897 1.98268 2.06740 1.88596 1.90239 1.87129 1.86871 1.89611 1.95015 1.84493 1.91704 1.97266 1.89234 1.88531 1.91842 1.97074 1.81311 1.91237 1.92248 1.92474 1.91755 1.88048 1.94949 1.91901 1.90013 1.89701 1.89163 1.82680 1.90600 1.99918 1.92394 1.91226 1.86783 1.90903 1.91024 1.89100 1.94594 1.93818 1.93047 1.94571 1.85422 1.90213 1.92785 1.90313 2.00633 2.16911 2.10765 2.08359 2.07419 2.12536 2.07509 2.11259 2.09516 2.06651 2.10805 2.10857 2.11382 2.08397 2.08530 2.11963 2.07937 2.08418 1.88470 1.91948 1.92129 1.92325 1.92145 1.89384 1.09003 -3.05255 -1.00631 -3.11846 -1.07347 1.05356 -1.37677 2.84961 0.71161 -2.90315 0.25339 0.82982 2.98240 -1.27096 -1.20421 0.93699 3.02230 -0.98103 -3.07146 1.12948 -1.00795 1.11141 -3.10056 -3.14015 1.04379 -1.04202 -1.08647 3.02143 0.90110 3.11831 0.94302 -1.17731 1.02869 -1.14660 3.01626 1.15693 -3.05947 -0.98304 -2.98799 -0.92120 1.15522 -0.89434 1.17245 -3.03431 -3.12886 1.12224 -1.04375 -0.98428 -3.01637 1.10083 1.13469 -0.89740 -3.06339 3.03277 -1.22009 0.92263 0.94327 2.97360 -1.16687 -1.13506 0.89527 3.03798 1.05877 -1.08614 3.10660 3.12783 0.98292 -1.10753 -0.98317 -3.12807 1.06466 -3.13459 0.01695 -0.00737 -3.13902 3.13933 0.02588 0.01351 -3.09994 -0.00329 -3.12962 3.12806 0.00173 -0.00925 3.13378 3.10448 -0.03567 0.00743 3.13375 -3.12222 0.00409 -0.00106 3.13909 3.12859 -0.01445 1.58575 -2.60056 -0.51228 -1.54362 0.55326 2.64154 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000345 0.000053 0.008255 0.002204 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.069371e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 17 18 19 20 20 11 12 12 14 8 28 9 29 10 30 13 31 20 38 9 10 21 11 22 12 23 13 24 25 26 27 15 16 18 32 19 33 18 19 20 34 35 36 37 1.4826 1.4838 1.4264 1.418 1.4653 0.9923 1.4782 0.9935 1.4592 0.9924 1.462 0.9929 1.485 0.9928 1.5375 1.5411 1.1171 1.5426 1.1037 1.5353 1.1096 1.5328 1.1166 1.114 1.1104 1.1013 1.4127 1.4148 1.4078 1.0937 1.412 1.0936 1.4187 1.4151 1.5101 1.0962 1.0965 1.1108 1.1108 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 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 11 12 8 9 10 13 20 3 3 3 9 9 10 4 4 4 8 8 11 5 5 5 8 8 12 1 1 1 9 9 13 1 1 1 2 2 10 6 6 6 11 11 26 2 2 15 14 14 18 14 14 19 18 18 19 15 15 17 16 16 17 7 7 7 17 17 36 1 2 3 4 5 6 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 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 12 14 28 29 30 31 38 9 10 21 10 21 21 8 11 22 11 22 22 8 12 23 12 23 23 9 13 24 13 24 24 2 10 25 10 25 25 11 26 27 26 27 27 15 16 16 18 32 32 19 33 33 19 20 20 17 34 34 17 35 35 17 36 37 36 37 37 113.6135 118.488 108.1141 109.0006 107.2038 107.0625 108.6305 111.7456 105.6617 109.8455 113.0584 108.4195 108.0175 109.9428 112.8877 103.8783 109.5787 110.135 110.2932 109.8477 107.7811 111.7127 109.964 108.8433 108.6724 108.3942 104.6727 109.2139 114.5364 110.2155 109.5686 107.0356 109.3716 109.4533 108.3593 111.4872 111.031 110.6103 111.488 106.2279 108.9785 110.4594 109.0468 114.9347 124.3152 120.7446 119.3934 118.8236 121.7805 118.8943 121.0693 120.0171 118.3923 120.7842 120.8201 121.1127 119.4058 119.4758 121.4582 119.1294 119.4124 107.9899 109.981 110.0806 110.195 110.084 108.5094 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-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 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 12 12 12 11 11 11 14 14 14 12 12 28 28 28 29 29 29 30 30 30 31 31 31 38 38 38 3 3 3 10 10 10 21 21 21 3 3 3 9 9 9 21 21 21 4 4 4 8 8 8 22 22 22 5 5 5 8 8 8 23 23 23 1 1 1 9 9 9 24 24 24 2 2 16 16 2 2 15 15 14 14 32 32 14 14 33 33 19 19 20 20 18 18 20 20 18 18 18 19 19 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 11 11 11 12 12 12 12 12 12 14 14 8 8 8 9 9 9 10 10 10 13 13 13 20 20 20 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 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 20 9 13 24 2 10 25 1 10 25 15 16 9 10 21 8 11 22 8 12 23 11 26 27 17 36 37 4 11 22 4 11 22 4 11 22 5 12 23 5 12 23 5 12 23 1 13 24 1 13 24 1 13 24 1 2 25 1 2 25 1 2 25 6 26 27 6 26 27 6 26 27 18 32 18 32 19 33 19 33 17 34 17 34 17 35 17 35 15 34 15 34 16 35 16 35 7 36 37 7 36 62.4806 -174.8728 -57.621 -178.736 -61.5467 60.2985 -78.7922 163.3546 40.8747 -166.4777 14.3727 47.9141 171.265 -72.4583 -68.9295 53.7623 173.2403 -56.0948 -175.8942 64.7916 -57.8105 63.6195 -177.7049 -179.9254 59.7913 -59.7185 -62.4017 172.9752 51.477 178.5422 53.9191 -67.579 58.8011 -65.822 172.6798 66.3275 -175.2123 -56.2729 -171.1571 -52.6969 66.2426 -51.1854 67.2748 -173.7857 -179.2217 64.3397 -59.7472 -56.3269 -172.7654 63.1476 65.076 -51.3625 -175.4495 173.7522 -69.8957 52.8615 54.0265 170.3786 -66.8642 -65.0177 51.3344 174.0916 60.7981 -62.1029 178.1193 179.3592 56.4583 -63.3196 -56.2101 -179.1111 61.111 -179.5957 0.9763 -0.413 -179.8409 179.8679 1.4681 0.7652 -177.6346 -0.1862 -179.3158 179.2242 0.0946 -0.5338 179.5513 177.8833 -2.0316 0.4117 179.5408 -178.9215 0.2075 -0.0461 179.8686 179.2869 -0.7985 90.7797 -149.0714 -29.425 -88.5372 31.6117 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-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 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 0 268.13489999999985 AuxInfo=1/0/N:18,19,15,16,20,13,17,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:38OOOOOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;;s15s17;s16s17;s7s17;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s6;s15;s16;s18;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.333200 0.000000 4.106975 4.786851 0.000000 3.662494 5.517115 2.890665 0.000000 3.653717 2.829920 2.946250 4.795829 0.000000 2.748881 4.821786 6.090959 4.231526 6.255973 0.000000 7.334565 6.259766 10.952077 10.843655 8.791638 7.785831 0.000000 2.872168 3.753543 1.428377 2.410296 2.413039 4.905363 9.726303 0.000000 2.423989 4.178914 2.393482 1.425162 3.759395 3.755756 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0.000000 2.453790 4.209811 2.485969 1.478238 3.832112 3.861063 9.851967 1.537466 0.000000 2.463737 2.402382 2.396076 3.857285 1.459231 5.145896 8.460291 1.541106 2.568043 0.000000 1.482614 3.692964 3.825802 2.517638 4.239668 2.462665 8.690214 2.516520 1.542585 2.959819 0.000000 1.483790 1.426434 3.766473 4.314466 2.419671 4.150933 7.142814 2.519488 2.953763 1.535295 2.482372 0.000000 2.387265 4.716156 5.056670 3.120772 5.705895 1.461990 9.221453 3.912787 2.587087 4.351842 1.532840 3.760383 0.000000 3.052422 1.417960 6.103628 6.640814 4.057666 4.974499 4.994476 4.952241 5.270105 3.720949 4.411526 2.444343 5.224352 0.000000 4.359637 2.386454 7.114558 7.945644 4.820139 6.240872 4.507141 6.110428 6.534201 4.727536 5.771919 3.686829 6.533341 1.412658 0.000000 3.130784 2.504807 6.662472 6.639084 4.871210 4.285042 4.498356 5.333110 5.419689 4.412323 4.245858 2.912944 4.866395 1.414776 2.457764 0.000000 5.472383 4.248937 8.872762 9.091527 6.690557 6.379479 2.422991 7.640423 7.827530 6.511728 6.682766 5.142503 7.159777 2.834284 2.461455 2.466097 0.000000 5.400332 3.689123 8.434653 9.064451 6.102706 6.836647 3.284738 7.353176 7.696228 6.039133 6.761792 4.867130 7.379939 2.435109 1.407822 2.826906 1.418702 0.000000 4.479982 3.766232 8.062175 7.958109 6.141893 5.136941 3.261981 6.728725 6.787656 5.798936 5.532498 4.316735 5.974065 2.434281 2.819334 1.411968 1.415095 2.434021 0.000000 6.894903 5.758542 10.360444 10.477238 8.143374 7.473905 1.484987 9.107067 9.257388 8.009284 8.042367 6.625588 8.407531 4.344309 3.844950 3.849140 1.510131 2.546807 2.544155 0.000000 3.298390 4.127533 2.122820 2.694960 2.618946 5.150053 9.340714 1.117130 2.167297 2.165179 2.787350 2.799756 4.247163 5.141487 6.348806 5.333615 7.651428 7.494512 6.665000 9.063081 0.000000 2.747888 4.411183 2.687409 2.045972 4.238952 4.148834 10.329814 2.179494 1.103694 2.884273 2.186019 3.397138 2.788701 5.553463 6.711929 5.858197 8.168849 7.923373 7.225172 9.616275 3.087150 0.000000 2.738376 2.575718 2.591363 4.200291 2.135055 5.422709 8.913940 2.170412 2.857485 1.109560 3.388708 2.163106 4.549625 3.987695 4.823539 4.864628 6.819930 6.198000 6.231726 8.329883 3.080480 2.732649 0.000000 2.129419 4.019317 4.180691 2.789512 4.351502 2.691001 8.393585 2.792192 2.194678 3.333509 1.116555 2.720289 2.177792 4.548942 5.956467 4.149831 6.604886 6.837705 5.355630 7.899351 2.597732 3.110233 4.038062 0.000000 2.131541 2.107055 4.167743 4.518661 2.633437 4.288609 6.734420 2.837857 3.376480 2.196713 2.744205 1.113954 4.078251 2.641618 3.927535 2.726802 4.994090 4.926456 4.042782 6.404748 2.660177 4.082926 3.099312 2.506622 0.000000 2.626988 4.814020 5.129688 3.457778 5.921603 2.135369 9.662136 4.172808 2.804894 4.483302 2.165579 4.049065 1.110424 5.429208 6.624625 5.283201 7.458807 7.533828 6.403161 8.732780 4.755310 2.551560 4.404593 3.092283 4.621305 0.000000 3.367369 5.705028 5.327248 2.849711 6.360383 2.061570 10.083150 4.303708 2.877294 5.050394 2.177723 4.623338 1.101263 6.235980 7.575568 5.801411 8.117697 8.406144 6.870873 9.324201 4.515702 3.154669 5.309212 2.524821 4.815227 1.801101 0.000000 4.684796 5.624631 0.992268 2.504882 3.798449 6.418792 11.518346 2.008898 2.571932 3.263890 4.041517 4.496945 5.120399 6.902601 7.984229 7.338279 9.633416 9.278604 8.736162 11.107765 2.455949 2.785742 3.467972 4.350183 4.820299 5.220204 5.186420 0.000000 4.019794 5.835583 3.373133 0.993488 5.034773 4.487693 10.805071 2.721351 2.031872 4.130414 2.663015 4.434306 3.359340 6.718375 8.068676 6.568018 9.031127 9.114240 7.832118 10.368774 2.524522 2.880899 4.693111 2.514506 4.388747 3.962732 2.984801 2.942078 0.000000 4.436553 3.785338 2.446602 4.973515 0.992423 7.068072 9.325872 2.578181 4.054340 1.992715 4.772948 3.276648 6.225468 5.010795 5.711608 5.851958 7.661759 7.019027 7.132146 9.113940 2.809875 4.371853 2.410093 4.935103 3.536565 6.376997 6.788759 3.368425 5.149737 0.000000 2.380344 4.157336 6.289469 4.912836 6.041775 0.992921 7.547530 4.966294 4.046427 4.835628 2.601130 3.674242 1.993784 4.129545 5.334016 3.475933 5.492616 5.903220 4.320715 6.619527 5.209740 4.270158 5.055868 2.922790 3.897343 2.400624 2.876269 6.592897 5.009731 6.790469 0.000000 4.760336 2.558877 6.993583 8.179388 4.649570 6.920012 5.336798 6.179268 6.731399 4.688490 6.193146 3.963149 7.028610 2.163717 1.093738 3.437981 3.461198 2.190921 3.912784 4.735800 6.528225 6.797922 4.609916 6.487872 4.373538 7.001619 8.080094 7.917806 8.390286 5.432051 6.029993 0.000000 2.565535 2.788534 6.206066 5.804804 4.797553 3.394200 5.311674 4.791653 4.707042 4.160588 3.405470 2.639699 3.994158 2.189649 3.452740 1.093620 3.451841 3.920078 2.175916 4.719217 4.712416 5.252961 4.725848 3.182218 2.309244 4.570146 4.849916 6.771555 5.664008 5.743440 2.722595 4.343499 0.000000 6.400773 4.553607 9.260644 10.060254 6.835161 7.878995 3.380367 8.262115 8.665453 6.879179 7.794644 5.818950 8.409561 3.426952 2.167759 3.923110 2.178291 1.096230 3.429082 2.752464 8.435811 8.837711 6.957145 7.905267 5.921607 8.501396 9.451682 10.140820 10.140133 7.701717 6.928943 2.522225 5.016307 0.000000 4.974533 4.664749 8.650185 8.224257 6.900113 5.075917 3.345516 7.252915 7.185180 6.501340 5.814362 4.985745 6.100932 3.426017 3.915790 2.168669 2.174551 3.429467 1.096461 2.748634 7.089564 7.695946 7.010318 5.503519 4.578526 6.643229 6.891606 9.243183 8.006725 7.887371 4.374067 5.009189 2.493052 4.337668 0.000000 7.039252 6.251487 10.738134 10.550669 8.714994 7.186378 2.136934 9.415976 9.404154 8.439428 8.078575 6.977348 8.267348 4.846029 4.585976 4.083787 2.161632 3.408114 2.694995 1.110835 9.353594 9.775207 8.779286 7.905386 6.730756 8.627507 9.128135 11.421318 10.414094 9.700635 6.384763 5.549373 4.776502 3.739888 2.494649 0.000000 7.504581 6.215067 10.943087 11.191384 8.684987 8.175929 2.138138 9.751159 9.908661 8.558669 8.745150 7.237143 9.075524 4.843880 4.073163 4.593346 2.160164 2.685337 3.410978 1.110760 9.800070 10.170686 8.760129 8.708852 7.146127 9.288262 10.040055 11.729444 11.157115 9.629648 7.271653 4.794529 5.538038 2.480469 3.745602 1.803095 0.000000 8.552439 7.338448 11.751178 11.942742 9.361191 9.105940 0.992779 10.508330 10.796375 9.448996 9.598414 8.118725 10.063993 5.957882 5.428937 5.422686 3.285835 4.141779 4.124088 2.032916 10.303070 11.273298 9.895670 9.285798 7.702360 10.507806 10.908015 12.497333 11.714691 10.313191 8.331913 6.226623 6.201027 4.087796 4.059739 2.397188 2.398193 0.000000 0.6164123 0.1532632 0.1299897 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= 226 226 226 226 226 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 12246 NPrTT= 62602 LenC2= 10416 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1031.02364803653 -1031.06671420567 -0.043066169134 -1031.37370181643 -0.306987610760 -1031.39099468799 -0.017292871563 -1031.39607631829 -0.005081630298 -1031.39759682743 -0.001520509147 -1031.39763251310 -0.000035685670 -1031.39763860209 -0.000006088990 -1031.39758589783 0.000052704262 -1031.39758660382 -0.000000705986 -1031.39758650966 0.000000094159 -1031.39758671131 -0.000000201654 -1031.39758671503 -0.000000003721 -1031.39758671523 -0.000000000196 -1031.39758671534 -0.000000000107 -1031.39758671532 0.000000000016 -1031.39758672 16 1.028308782258e+03 -5.722871273480e+03 2.010121331913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.29675223e-01 1.28240141e+00 1.38060806e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 8 8 8 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 -0.021997565 0.010297916 -0.021604595 0.032695450 -0.014271979 -0.019235315 0.003100397 -0.023952869 -0.015565770 0.029740549 0.014314907 -0.007246947 0.000035917 -0.027961467 -0.010885522 -0.016462370 0.026564017 0.017322537 -0.011683981 -0.031614397 -0.002149823 -0.002713002 0.008361237 -0.016385801 -0.021294787 -0.006368840 0.006172137 0.003642265 -0.002313934 0.003565212 0.019652572 0.012396416 -0.004732712 0.002563867 -0.012547179 -0.004369132 0.004460013 -0.006053511 -0.005242784 -0.015206064 0.009731822 0.006887834 0.000504741 -0.001000617 -0.015974142 -0.004436395 -0.000875493 0.015084579 -0.013599483 0.009702046 0.002545943 0.001080150 -0.001714858 -0.006683078 0.003481470 -0.001934592 0.007164297 0.008270295 0.017194943 0.001042032 -0.009222610 0.005366472 0.015978946 0.002054827 0.000405319 -0.002843118 -0.000678642 0.000040990 -0.002814715 0.001613278 0.000476369 0.012961512 -0.000154996 0.003739094 0.015145691 0.009375167 -0.005433997 -0.010810114 0.002922029 0.000563184 0.003388640 0.015573206 0.008434992 0.002688266 -0.000048924 0.002340426 0.018528039 -0.000650296 -0.001974958 0.018170587 -0.013898963 -0.009209451 -0.004535173 0.005132173 -0.001535053 -0.003668600 0.005237943 -0.002783812 0.003979371 -0.004297990 0.002049638 -0.003776148 -0.003742189 0.001088199 0.004826890 0.004566828 0.007487330 0.009326733 0.002960708 0.009328855 -0.008258395 -0.018575589 0.001662837 0.002002640 0.032695450 0.011308148 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1031.43691399523 -1031.43788219428 -0.000968199053 -1031.43787496582 0.000007228461 -1031.43788842773 -0.000013461909 -1031.43782008687 0.000068340858 -1031.43781957788 0.000000508994 -1031.43782048071 -0.000000902836 -1031.43782051566 -0.000000034943 -1031.43782053817 -0.000000022511 -1031.43782053894 -0.000000000770 -1031.43782053896 -0.000000000023 -1031.43782053898 -0.000000000014 -1031.43782054 12 1.026750533266e+03 -5.646865759184e+03 1.973354176856e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907487. IVT= 189018 IEndB= 189018 NGot= 2818572288 MDV= 2427320710 LenX= 2427320710 LenY= 2427264573 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.804056 -18.798004 -18.794685 -18.783169 -18.768452 -18.764239 -18.755802 -10.023069 -9.980709 -9.979467 -9.977482 -9.971386 -9.969701 -9.956559 -9.947761 -9.911069 -9.910598 -9.910212 -9.909244 -9.905909 -1.006042 -0.972363 -0.954144 -0.950741 -0.933484 -0.928417 -0.918224 -0.782365 -0.737682 -0.729361 -0.694447 -0.681925 -0.648785 -0.619973 -0.594658 -0.575823 -0.564061 -0.548227 -0.531448 -0.501415 -0.498056 -0.491682 -0.476759 -0.459999 -0.452715 -0.443263 -0.438986 -0.430125 -0.420204 -0.406878 -0.402354 -0.394337 -0.381719 -0.380701 -0.377934 -0.365508 -0.365023 -0.346750 -0.332852 -0.332243 -0.315295 -0.313129 -0.312168 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2.435338 2.787945 2.472343 2.547962 2.075889 2.198834 2.298040 2.672719 2.449234 2.463544 2.473261 2.659655 2.643988 2.622394 2.736327 2.509831 2.922532 2.874817 2.840378 2.908216 2.773817 2.835571 3.051084 2.859127 2.802306 2.966703 2.878939 2.807307 2.807926 2.820215 2.842804 2.977778 2.819301 2.861230 2.973317 2.931249 2.772386 2.959453 2.762673 2.689790 2.918506 2.843762 2.805996 2.828188 2.810264 2.801176 2.865817 2.848389 2.878805 2.904437 2.970112 3.152603 2.858572 3.365310 3.244769 3.149021 4.459392 4.473962 4.675568 5.236757 5.021074 5.129514 5.375363 57.408448 57.416916 57.410544 57.407094 57.406304 57.407535 57.397673 57.389458 57.373227 57.392647 57.387590 57.396978 57.383218 105.854050 105.853934 105.850690 105.845281 105.845427 105.843596 105.842122 1.026750533266D+03 PT6511.200S 2017-08-29T05:37:00.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O 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 -0.253084 -0.260475 -0.401236 -0.411253 -0.376418 -0.424534 -0.427970 -0.202160 -0.220893 -0.165177 -0.065098 -0.038391 -0.380739 0.432948 -0.397987 -0.391484 0.523656 -0.370402 -0.381035 -0.514589 0.207212 0.303181 0.306607 0.211680 0.167402 0.206763 0.243141 0.357339 0.332433 0.320113 0.363227 0.258423 0.231810 0.243257 0.239617 0.193814 0.194006 0.346295 0.00000 -18.76424 -18.75580 -10.02307 -9.98071 -9.97947 -9.97748 -9.97139 -9.96970 -9.95656 -9.94776 -9.91107 -9.91060 -9.91021 -9.90924 -9.90591 -1.00604 -0.97236 -0.95414 -0.95074 -0.93348 -0.92842 -0.91822 -0.78236 -0.73768 -0.72936 -0.69445 -0.68192 -0.64879 -0.61997 -0.59466 -0.57582 -0.56406 -0.54823 -0.53145 -0.50142 -0.49806 -0.49168 -0.47676 -0.46000 -0.45271 -0.44326 -0.43899 -0.43012 -0.42020 -0.40688 -0.40235 -0.39434 -0.38172 -0.38070 -0.37793 -0.36551 -0.36502 -0.34675 -0.33285 -0.33224 -0.31529 -0.31313 -0.31217 -0.29644 -0.29113 -0.29076 -0.28407 -0.27567 -0.26671 -0.24989 -0.23601 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191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80406 -18.79800 -18.79469 -18.78317 -18.76845 -18.76424 -18.75580 -10.02307 -9.98071 -9.97947 -9.97748 -9.97139 -9.96970 -9.95656 -9.94776 -9.91107 -9.91060 -9.91021 -9.90924 -9.90591 -1.00604 -0.97236 -0.95414 -0.95074 -0.93348 -0.92842 -0.91822 -0.78236 -0.73768 -0.72936 -0.69445 -0.68192 -0.64879 -0.61997 -0.59466 -0.57582 -0.56406 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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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 -0.277552 -0.244610 -0.454414 -0.430557 -0.441083 -0.436699 -0.452059 -0.151414 -0.205432 -0.106505 -0.053916 -0.038500 -0.357465 0.359948 -0.386424 -0.330525 0.491711 -0.352894 -0.375139 -0.491477 0.205555 0.274189 0.245600 0.213169 0.218043 0.205198 0.229137 0.364580 0.335073 0.367766 0.361296 0.256841 0.262508 0.234499 0.232878 0.193197 0.192986 0.342492 0.00000 2.13711795e-01 3.64446265e-01 4.25088502e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5432 0.9263 1.0805 1.5233 -88.7945 -132.5630 -114.2121 -10.5268 10.8049 2.0769 23.0620 -20.7065 -2.3556 -10.5268 10.8049 2.0769 -183.3742 -81.2532 -3.6459 -8.6293 19.3125 23.6508 21.8648 -9.9112 -24.3039 -24.2553 -6208.9166 -1954.9897 -462.5037 -451.8278 -0.8092 -193.1739 -198.7669 11.6878 -133.4472 -1619.1606 -1276.4032 -367.8465 30.0832 -20.0646 -8.7989 0 -1031.4378205 5.789E-9 1.019E-4 17.1460498,-15.3947535,-1.7512963,-7.8264207,8.0332137,1.5441236 C01 [X(C13H18O7)] 0.2137118 0.3644463 0.4250885 @ 0.000016899 0.000356806 -0.000142621 0.000246794 -0.000046414 -0.000058766 -0.000123465 0.000003873 0.000204789 0.000090937 -0.000042676 0.000118313 0.000151638 -0.000020923 -0.000029144 -0.000058328 -0.000058834 -0.000102107 -0.000061567 0.000032159 0.000006708 0.000033970 -0.000293487 -0.000144454 -0.000116831 0.000091308 -0.000175964 0.000280706 0.000156304 -0.000024996 0.000150599 -0.000032180 0.000095564 -0.000149956 -0.000313470 0.000267363 0.000045787 0.000004899 0.000053978 -0.000359556 -0.000008743 0.000003434 0.000211852 0.000028978 0.000064922 -0.000033178 0.000041196 0.000072525 0.000064296 -0.000054202 -0.000069527 -0.000098643 0.000067407 0.000037164 -0.000003193 0.000010656 0.000033377 0.000053986 0.000001619 -0.000038411 0.000001983 -0.000032785 -0.000011177 -0.000062903 0.000004776 0.000035054 -0.000052165 -0.000078905 0.000047015 -0.000023960 0.000031224 -0.000081039 -0.000008876 -0.000016974 -0.000082555 -0.000016355 0.000035280 0.000046476 0.000006681 -0.000028400 -0.000011269 -0.000020754 0.000142087 -0.000039081 0.000001648 0.000010742 -0.000053339 -0.000194862 0.000094179 -0.000013035 -0.000004168 0.000031928 0.000034390 -0.000037808 0.000000889 -0.000004372 -0.000007797 -0.000041038 -0.000053757 0.000029534 0.000009962 0.000002327 -0.000002461 -0.000019782 -0.000020431 -0.000004558 -0.000035221 -0.000010525 0.000002970 -0.000009232 0.000049062 0.000051103 -0.000023005 -0.000005892 268.13489999999985 AuxInfo=1/0/N:18,19,15,16,20,13,17,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:38OOOOOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;;s15s17;s16s17;s7s17;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s6;s15;s16;s18;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000115067 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C13H18O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.13489999999985 0 1 AuxInfo=1/0/N:18,19,15,16,20,13,17,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:38OOOOOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;;s15s17;s16s17;s7s17;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s6;s15;s16;s18;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22505.inp" -scrdir="/scratch/" chk=000115067-Freq.chk nprocshared=8 mem=21GB #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 000115067 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000425 0.000126 0.102227 0.027168 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.659692e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1615.3232365031 236 552 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.13489999999985 AuxInfo=1/0/N:18,19,15,16,20,13,17,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:38OOOOOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;;s15s17;s16s17;s7s17;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s6;s15;s16;s18;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340189 0.000000 4.168927 4.786109 0.000000 3.788073 5.639586 2.951396 0.000000 3.724686 2.894187 2.869583 4.919217 0.000000 2.808124 4.874867 6.262951 4.448216 6.393679 0.000000 7.624270 6.363684 10.764531 11.016514 8.371567 8.334651 0.000000 2.862965 3.755237 1.465259 2.469691 2.455893 4.973364 9.532380 0.000000 2.453790 4.209811 2.485969 1.478238 3.832112 3.861062 9.851967 1.537467 0.000000 2.463736 2.402382 2.396075 3.857285 1.459231 5.145896 8.460291 1.541105 2.568043 0.000000 1.482614 3.692964 3.825802 2.517638 4.239668 2.462665 8.690213 2.516521 1.542585 2.959818 0.000000 1.483789 1.426435 3.766473 4.314466 2.419672 4.150933 7.142814 2.519488 2.953763 1.535296 2.482372 0.000000 2.387265 4.716156 5.056669 3.120772 5.705895 1.461989 9.221452 3.912788 2.587087 4.351841 1.532840 3.760383 0.000000 3.052421 1.417961 6.103628 6.640814 4.057667 4.974499 4.994475 4.952242 5.270105 3.720950 4.411526 2.444344 5.224352 0.000000 4.359637 2.386454 7.114558 7.945645 4.820140 6.240873 4.507140 6.110428 6.534201 4.727537 5.771919 3.686830 6.533341 1.412659 0.000000 3.130784 2.504807 6.662471 6.639084 4.871210 4.285042 4.498356 5.333110 5.419689 4.412323 4.245858 2.912944 4.866395 1.414776 2.457765 0.000000 5.472383 4.248937 8.872761 9.091526 6.690557 6.379479 2.422991 7.640423 7.827529 6.511728 6.682766 5.142502 7.159776 2.834284 2.461455 2.466097 0.000000 5.400332 3.689123 8.434653 9.064452 6.102708 6.836648 3.284737 7.353176 7.696229 6.039133 6.761792 4.867130 7.379939 2.435110 1.407822 2.826907 1.418702 0.000000 4.479982 3.766232 8.062175 7.958109 6.141894 5.136941 3.261981 6.728725 6.787656 5.798936 5.532498 4.316734 5.974064 2.434281 2.819334 1.411968 1.415095 2.434022 0.000000 6.894903 5.758541 10.360443 10.477238 8.143375 7.473905 1.484987 9.107067 9.257387 8.009284 8.042367 6.625587 8.407531 4.344308 3.844950 3.849139 1.510132 2.546807 2.544155 0.000000 3.298390 4.127533 2.122819 2.694960 2.618945 5.150054 9.340713 1.117130 2.167297 2.165179 2.787351 2.799756 4.247164 5.141488 6.348806 5.333615 7.651428 7.494512 6.665000 9.063081 0.000000 2.747888 4.411184 2.687409 2.045972 4.238952 4.148834 10.329814 2.179495 1.103694 2.884273 2.186019 3.397138 2.788701 5.553463 6.711929 5.858197 8.168849 7.923373 7.225172 9.616275 3.087151 0.000000 2.738376 2.575718 2.591363 4.200292 2.135055 5.422710 8.913940 2.170413 2.857486 1.109560 3.388708 2.163107 4.549625 3.987695 4.823539 4.864629 6.819929 6.198000 6.231726 8.329883 3.080481 2.732649 0.000000 2.129419 4.019317 4.180690 2.789512 4.351502 2.691002 8.393585 2.792192 2.194678 3.333509 1.116555 2.720288 2.177792 4.548942 5.956467 4.149832 6.604885 6.837706 5.355630 7.899351 2.597732 3.110233 4.038063 0.000000 2.131541 2.107054 4.167742 4.518661 2.633437 4.288609 6.734420 2.837857 3.376480 2.196713 2.744205 1.113953 4.078251 2.641618 3.927535 2.726802 4.994090 4.926456 4.042782 6.404747 2.660177 4.082927 3.099312 2.506622 0.000000 2.626989 4.814021 5.129689 3.457778 5.921604 2.135368 9.662136 4.172809 2.804894 4.483302 2.165579 4.049065 1.110424 5.429208 6.624626 5.283201 7.458807 7.533828 6.403160 8.732780 4.755311 2.551560 4.404593 3.092283 4.621305 0.000000 3.367369 5.705028 5.327248 2.849710 6.360384 2.061570 10.083150 4.303709 2.877294 5.050394 2.177724 4.623338 1.101263 6.235980 7.575568 5.801411 8.117697 8.406144 6.870873 9.324201 4.515702 3.154669 5.309212 2.524821 4.815228 1.801101 0.000000 4.684796 5.624631 0.992268 2.504883 3.798448 6.418792 11.518345 2.008897 2.571932 3.263890 4.041517 4.496946 5.120399 6.902602 7.984229 7.338279 9.633416 9.278604 8.736161 11.107764 2.455949 2.785742 3.467972 4.350183 4.820299 5.220205 5.186420 0.000000 4.019793 5.835583 3.373132 0.993488 5.034773 4.487693 10.805070 2.721351 2.031871 4.130413 2.663015 4.434305 3.359340 6.718375 8.068676 6.568018 9.031126 9.114240 7.832118 10.368773 2.524522 2.880898 4.693111 2.514506 4.388747 3.962732 2.984800 2.942078 0.000000 4.436553 3.785338 2.446602 4.973515 0.992423 7.068072 9.325872 2.578181 4.054341 1.992716 4.772948 3.276649 6.225468 5.010796 5.711609 5.851959 7.661759 7.019027 7.132146 9.113941 2.809875 4.371854 2.410093 4.935103 3.536565 6.376998 6.788760 3.368425 5.149737 0.000000 2.380344 4.157335 6.289468 4.912836 6.041775 0.992922 7.547530 4.966294 4.046426 4.835627 2.601130 3.674241 1.993783 4.129545 5.334016 3.475933 5.492616 5.903220 4.320715 6.619527 5.209740 4.270157 5.055868 2.922790 3.897343 2.400623 2.876269 6.592896 5.009730 6.790469 0.000000 4.760335 2.558877 6.993582 8.179388 4.649570 6.920013 5.336798 6.179267 6.731398 4.688489 6.193145 3.963149 7.028610 2.163718 1.093738 3.437981 3.461198 2.190922 3.912784 4.735800 6.528225 6.797922 4.609915 6.487871 4.373538 7.001619 8.080094 7.917805 8.390285 5.432051 6.029993 0.000000 2.565535 2.788534 6.206065 5.804804 4.797554 3.394200 5.311673 4.791653 4.707042 4.160588 3.405469 2.639698 3.994157 2.189648 3.452740 1.093619 3.451840 3.920079 2.175916 4.719216 4.712417 5.252961 4.725849 3.182218 2.309244 4.570146 4.849916 6.771555 5.664007 5.743441 2.722595 4.343499 0.000000 6.400772 4.553607 9.260643 10.060254 6.835162 7.878996 3.380366 8.262115 8.665453 6.879179 7.794644 5.818950 8.409560 3.426952 2.167758 3.923110 2.178291 1.096230 3.429082 2.752464 8.435811 8.837712 6.957145 7.905267 5.921606 8.501396 9.451682 10.140820 10.140132 7.701717 6.928943 2.522225 5.016307 0.000000 4.974533 4.664749 8.650184 8.224257 6.900114 5.075918 3.345515 7.252915 7.185180 6.501341 5.814362 4.985744 6.100932 3.426016 3.915790 2.168669 2.174551 3.429467 1.096461 2.748634 7.089564 7.695946 7.010319 5.503519 4.578527 6.643229 6.891606 9.243183 8.006725 7.887372 4.374068 5.009189 2.493052 4.337668 0.000000 7.039251 6.251487 10.738133 10.550668 8.714994 7.186378 2.136934 9.415976 9.404153 8.439428 8.078574 6.977347 8.267347 4.846028 4.585976 4.083786 2.161632 3.408113 2.694995 1.110835 9.353593 9.775207 8.779286 7.905386 6.730755 8.627507 9.128134 11.421318 10.414093 9.700635 6.384763 5.549373 4.776502 3.739888 2.494649 0.000000 7.504580 6.215067 10.943086 11.191384 8.684988 8.175930 2.138138 9.751159 9.908660 8.558669 8.745150 7.237142 9.075524 4.843880 4.073163 4.593346 2.160164 2.685337 3.410979 1.110761 9.800070 10.170686 8.760129 8.708853 7.146127 9.288262 10.040055 11.729444 11.157114 9.629649 7.271653 4.794529 5.538038 2.480469 3.745602 1.803096 0.000000 8.552439 7.338449 11.751178 11.942742 9.361192 9.105941 0.992780 10.508331 10.796376 9.448996 9.598414 8.118725 10.063993 5.957882 5.428937 5.422686 3.285836 4.141779 4.124088 2.032916 10.303070 11.273299 9.895671 9.285799 7.702361 10.507807 10.908016 12.497333 11.714691 10.313192 8.331913 6.226624 6.201027 4.087796 4.059739 2.397188 2.398194 0.000000 C13H18O7 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 0 268.13489999999985 AuxInfo=1/0/N:18,19,15,16,20,13,17,14,11,9,8,10,12,7,6,4,3,5,2,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3/rA:38OOOOOOOCCCCCCC3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s4s8;s5s8;s1s9;s1s2s10;s6s11;s2;s14;s14;;s15s17;s16s17;s7s17;s8;s9;s10;s11;s12;s13;s13;s3;s4;s5;s6;s15;s16;s18;s19;s20;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6164122 0.1532632 0.1299898 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= 12246 NPrTT= 62602 LenC2= 10416 LenP2D= 33031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 7.44D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 228 228 228 228 228 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1031.09935141776 -1031.12679974459 -0.027448326823 -1031.41349205443 -0.286692309840 -1031.43155664513 -0.018064590701 -1031.43598186497 -0.004425219841 -1031.43768807396 -0.001706208994 -1031.43772129530 -0.000033221334 -1031.43772704818 -0.000005752881 -1031.43779404626 -0.000066998081 -1031.43779424859 -0.000000202333 -1031.43779429841 -0.000000049818 -1031.43779442945 -0.000000131043 -1031.43779443311 -0.000000003657 -1031.43779443321 -0.000000000106 -1031.43779443325 -0.000000000040 -1031.43779443324 0.000000000015 -1031.43779443 16 1.026750627360e+03 -5.646865980298e+03 1.973354322001e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907879. IVT= 189410 IEndB= 189410 NGot= 2818572288 MDV= 2427320318 LenX= 2427320318 LenY= 2427264181 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729749. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 3.13D+02 1.13D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 8.59D+01 1.89D+00. 114 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 2.66D-01 4.38D-02. 114 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 6.86D-05 6.23D-04. 79 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 8.89D-09 1.33D-05. 5 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.12D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 6.29D-16 1.58D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 542 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 237.494 -3.283 153.108 1.133 16.169 115.047 354.410 -6.178 266.906 0.028 51.448 209.346 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2238.800S 2017-08-29T05:41:45.000+02:00 -18.80405 -18.79800 -18.79465 -18.78318 -18.76845 -18.76424 -18.75581 -10.02306 -9.98070 -9.97946 -9.97748 -9.97139 -9.96970 -9.95655 -9.94776 -9.91108 -9.91060 -9.91021 -9.90925 -9.90591 -1.00604 -0.97236 -0.95414 -0.95074 -0.93349 -0.92841 -0.91823 -0.78237 -0.73768 -0.72936 -0.69445 -0.68192 -0.64878 -0.61997 -0.59466 -0.57582 -0.56406 -0.54823 -0.53145 -0.50141 -0.49805 -0.49168 -0.47675 -0.46000 -0.45272 -0.44327 -0.43899 -0.43013 -0.42021 -0.40688 -0.40235 -0.39434 -0.38172 -0.38070 -0.37793 -0.36551 -0.36502 -0.34675 -0.33285 -0.33224 -0.31529 -0.31313 -0.31217 -0.29644 -0.29113 -0.29076 -0.28407 -0.27567 -0.26671 -0.24989 -0.23600 -0.23015 -0.22974 -0.22558 -0.21414 -0.20332 -0.04110 -0.04012 -0.01240 0.01661 0.03472 0.04806 0.05607 0.06258 0.06660 0.07488 0.09056 0.09413 0.09601 0.09866 0.10646 0.10928 0.12343 0.12637 0.13211 0.13649 0.14004 0.14272 0.15114 0.15779 0.15934 0.16301 0.16427 0.16926 0.18162 0.18752 0.19624 0.20433 0.21038 0.21843 0.23123 0.23508 0.24668 0.26064 0.27575 0.29240 0.29489 0.29967 0.30523 0.31112 0.31777 0.32715 0.32993 0.33204 0.33920 0.34817 0.35622 0.36115 0.37342 0.37583 0.38159 0.38542 0.38694 0.39331 0.39778 0.40605 0.41722 0.42236 0.42503 0.43195 0.43680 0.44348 0.45384 0.46324 0.48748 0.50485 0.51243 0.51852 0.52495 0.53944 0.55117 0.60989 0.62295 0.62438 0.63821 0.63893 0.65044 0.66254 0.66346 0.66751 0.71072 0.71768 0.73415 0.74407 0.76642 0.78113 0.78873 0.80303 0.80579 0.83500 0.84473 0.84517 0.86068 0.86925 0.87973 0.89013 0.89460 0.90316 0.92133 0.92592 0.93653 0.94432 0.95793 0.96488 0.98644 1.00098 1.00520 1.02775 1.04280 1.05107 1.06348 1.08368 1.09328 1.09549 1.11208 1.12519 1.14696 1.16705 1.18008 1.18324 1.21448 1.23881 1.25616 1.27741 1.30953 1.35319 1.40466 1.44654 1.49207 1.63179 1.63929 1.66269 1.71930 1.74575 1.77145 1.85327 22.28968 22.39140 22.50093 22.51334 22.54063 22.57203 22.58489 22.58698 22.62222 22.64143 22.65396 22.70050 22.78506 41.44697 41.47042 41.48577 41.50749 41.53239 41.54001 41.58127 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O O O O 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 -0.277696 -0.244720 -0.454356 -0.430538 -0.441115 -0.436730 -0.452044 -0.151698 -0.205577 -0.106198 -0.053398 -0.038440 -0.357595 0.359873 -0.386501 -0.330458 0.491721 -0.352878 -0.375228 -0.491480 0.205628 0.274195 0.245508 0.213094 0.218015 0.205197 0.229146 0.364586 0.335075 0.367781 0.361299 0.256899 0.262520 0.234499 0.232932 0.193194 0.192991 0.342496 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O C C C C C C C C C C C C C -0.277696 -0.244720 -0.089770 -0.095463 -0.073333 -0.075430 -0.109548 0.053929 0.068618 0.139310 0.159696 0.179575 0.076748 0.359873 -0.129602 -0.067939 0.491721 -0.118378 -0.142295 -0.105296 0.00000 2.27123161e-01 4.41687274e-01 3.35211284e-01 2.37493756e+02 -3.28321671e+00 1.53108488e+02 1.13299497e+00 1.61686216e+01 1.15046573e+02 -16.3289 -5.7659 0.0006 0.0006 0.0009 3.8343 9.5960 23.9570 37.9146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -16.2651 23.9097 37.9098 46.1905 67.6262 83.7213 99.6976 105.6002 142.9516 172.9146 180.0542 218.1341 225.2297 245.3810 252.9963 259.9152 284.9351 322.5910 331.0752 340.7911 376.2378 396.0784 399.9549 406.8784 411.9212 444.5520 450.4759 471.8774 480.6718 485.6164 540.8664 569.1824 592.6148 601.7610 607.0337 641.0541 717.9329 758.2687 816.3463 824.3625 842.1756 843.4690 925.6963 929.3176 936.0076 950.9234 961.5431 966.2193 977.7047 980.2779 1006.9353 1007.6271 1021.5961 1030.4633 1048.9602 1079.1512 1080.5276 1095.7018 1116.8939 1118.4494 1156.9282 1176.4589 1178.1057 1181.6751 1194.2071 1198.1329 1211.0539 1220.3567 1242.9464 1250.4215 1265.2831 1289.2062 1306.0138 1306.8856 1328.9374 1330.7853 1339.2222 1346.2770 1363.4856 1373.0157 1379.8136 1387.0829 1398.7341 1409.1790 1415.5681 1460.0112 1476.7143 1502.9642 1592.9942 1623.1650 2905.8583 2915.4351 2941.1181 2942.3098 2973.3080 2992.2676 3002.6865 3068.9958 3098.4623 3130.1432 3134.5669 3164.2040 3172.2041 3525.3075 3534.4463 3537.9397 3546.1909 3550.3817 4.3517 6.0842 5.7067 4.0195 6.2188 4.6814 6.4985 5.4717 5.4196 3.3445 6.2180 4.2398 4.7992 3.2902 2.0371 1.9167 4.8288 4.5960 2.3257 1.3418 2.4018 2.5967 3.0309 2.6065 2.9459 1.6004 1.3644 3.7160 1.7314 4.4843 3.5474 3.7637 3.9286 3.7530 3.7697 6.2607 3.9804 3.8470 2.7980 1.5580 1.9353 2.3929 4.1479 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