Gaussian 09 GINC-KIMIK2023 CBGUSER 000272008 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 260.1607999999998 0 1 AuxInfo=1/0/N:20,15,16,17,18,8,9,10,11,14,19,12,13,7,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36OO1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s5s8;s5s9;s2s6s7;s1s3s6;s6;s14;s14;s15;s16;s4s17s18;s4;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1406.inp" -scrdir="/scratch/" chk=000272008.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 000272008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 20 20 20 7 13 12 13 19 20 10 11 29 12 13 14 8 9 12 10 21 22 11 23 24 25 26 27 28 15 16 17 30 18 31 19 32 19 33 34 35 36 1.4804 1.3863 1.2024 1.1968 1.3764 1.4482 1.4954 1.4954 1.0267 1.4311 1.4391 1.4469 1.5255 1.5256 1.5499 1.5378 1.1144 1.1054 1.5378 1.1055 1.1143 1.1144 1.1125 1.1125 1.1144 1.4026 1.4125 1.3976 1.0939 1.3863 1.0947 1.3992 1.0857 1.4128 1.0894 1.0937 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 19 10 10 11 12 12 13 1 1 1 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 5 5 5 8 8 25 5 5 5 9 9 27 2 2 6 1 1 3 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 4 4 4 34 34 35 1 4 5 5 5 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 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 13 20 11 29 29 13 14 14 8 9 12 9 12 12 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 7 7 3 6 6 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 34 35 36 35 36 36 111.7001 117.8264 111.6988 109.4099 109.4078 111.2233 125.4202 123.3564 106.8141 106.8929 103.6353 113.2764 112.7153 112.6681 110.0382 108.3702 111.6583 109.9466 110.9038 105.8053 110.0342 111.6506 108.3909 110.8651 109.9531 105.8313 109.5253 113.1624 107.6651 109.5216 109.5244 107.3595 109.5313 107.6643 113.1733 109.5219 109.5265 107.34 125.8495 128.5734 105.5752 121.9854 107.862 130.1511 119.6764 119.647 120.6763 119.942 120.748 119.3045 119.7062 120.6472 119.6415 118.949 119.4341 121.6169 119.1726 121.4166 119.4107 125.8323 112.6147 121.553 110.3723 110.3687 101.6727 112.0542 110.9613 110.9536 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 7 7 20 20 19 19 19 11 11 11 29 29 29 10 10 10 29 29 29 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 9 9 9 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 9 9 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 16 16 6 6 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 33 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 7 13 13 19 19 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 8 9 12 3 6 17 18 34 35 36 8 25 26 8 25 26 9 27 28 9 27 28 2 7 2 7 1 3 1 3 15 16 15 16 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 2 6 2 6 2 6 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 4 18 4 18 4 17 4 17 119.8524 -118.6003 0.6168 179.2263 -0.3711 -0.2296 179.8115 62.2359 -62.175 -179.9643 61.4562 -61.0472 -179.526 -177.2524 60.2442 -58.2346 -61.4563 179.5259 61.0653 177.251 58.2333 -60.2273 -179.0913 0.4395 1.0326 -179.4366 -0.0644 -179.6176 179.8147 0.2615 -23.5014 156.3085 156.6368 -23.5532 170.5497 50.3018 -65.8445 53.1335 -67.1144 176.7392 -76.2791 163.473 47.3267 -170.4984 65.9538 -50.2323 -53.1282 -176.676 67.1379 76.3084 -47.2394 -163.4255 178.8958 -0.6178 63.7935 -115.72 -65.9311 114.5554 -55.6677 68.9793 -173.5305 63.6227 -171.7303 -54.2402 -179.712 -55.065 62.4252 55.6612 173.5251 -69.0069 179.6658 -62.4703 54.9978 -63.6562 54.2077 171.6758 179.6154 0.4705 -0.1926 -179.3374 -179.8859 0.9289 -0.0779 -179.2631 0.2711 -179.6692 179.4284 -0.512 0.2594 -179.6881 179.4528 -0.4947 179.9568 -0.0877 -0.1041 179.8513 179.781 -0.1799 -0.2704 179.7687 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 10020 LenP2D= 32404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.40D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00516 0.00540 0.00578 0.00626 0.00758 0.01052 0.01199 0.01264 0.01338 0.01832 0.01983 0.01997 0.02025 0.02058 0.02082 0.02095 0.02106 0.02110 0.02156 0.02257 0.02677 0.03178 0.04114 0.04379 0.04721 0.05105 0.05199 0.05547 0.05919 0.06064 0.06501 0.07044 0.07321 0.08018 0.08051 0.08514 0.08631 0.08990 0.09935 0.10607 0.11132 0.11909 0.12221 0.13365 0.15748 0.15868 0.15994 0.16000 0.16032 0.16045 0.16288 0.16615 0.16643 0.20939 0.22027 0.22231 0.23004 0.23291 0.24540 0.24957 0.25016 0.25500 0.26066 0.27447 0.27780 0.28541 0.28925 0.29708 0.30964 0.32071 0.32107 0.32142 0.32153 0.32215 0.32338 0.32369 0.32785 0.33084 0.33097 0.33893 0.34075 0.34358 0.34394 0.34482 0.34903 0.35453 0.36689 0.38457 0.38536 0.40003 0.40637 0.40922 0.42809 0.43933 0.44766 0.45960 0.46104 0.47258 0.48346 0.53429 0.83593 1.03699 RFO step: Lambda=-2.25808897D-07. 1 2 0.00088554 0.00000046 0.00000041 0.00000027 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 2.85228 2.64527 2.37233 2.33911 2.64649 2.76954 2.79577 2.79662 1.94068 2.67546 2.71389 2.72911 2.92258 2.92151 2.90548 2.92257 2.08770 2.08916 2.92223 2.08878 2.08766 2.10722 2.08811 2.08799 2.10649 2.67026 2.68211 2.66614 2.06380 2.65216 2.06401 2.67755 2.06643 2.67956 2.06677 2.09250 2.09248 2.07801 1.92684 2.05319 1.97023 1.96501 1.96495 1.94202 2.18799 2.15316 1.88230 1.88362 1.80012 1.94217 1.97394 1.97178 1.94160 1.86686 1.92647 1.90486 1.93122 1.89089 1.94126 1.92623 1.86677 1.93042 1.90515 1.89215 1.90349 1.97109 1.89998 1.90615 1.89733 1.88452 1.90353 1.89950 1.97135 1.89752 1.90520 1.88548 2.20790 2.20796 1.86733 2.16490 1.88835 2.22994 2.09266 2.09736 2.09309 2.09901 2.09658 2.08743 2.09220 2.10040 2.09035 2.08993 2.07624 2.11701 2.09976 2.11159 2.07183 2.17767 2.01318 2.09233 1.94227 1.94231 1.83420 1.91427 1.91464 1.91464 2.07994 -2.10326 -0.01260 -3.12952 0.01528 -0.00408 3.13894 1.06764 -1.07317 3.13881 1.08427 -1.03841 -3.13127 -2.95034 1.21016 -0.88269 -1.08494 3.13062 1.03673 2.94964 0.88201 -1.21187 -3.13801 0.00374 0.00950 -3.13194 -0.01194 3.13302 3.12388 -0.01434 -0.61535 2.51260 2.53284 -0.62239 2.96245 0.88370 -1.16987 0.89969 -1.17906 3.05055 -1.34175 2.86269 0.80912 -2.96209 1.17167 -0.88323 -0.90013 -3.04956 1.17873 1.34247 -0.80697 -2.86187 -3.13630 0.00514 1.11858 -2.02317 -1.10744 2.03400 -0.96842 1.19320 -3.03774 1.08747 -3.03410 -0.98185 -3.11656 -0.95495 1.09731 0.96947 3.03833 -1.19188 3.11649 -1.09783 0.95514 -1.08629 0.98258 3.03555 3.12555 0.00393 -0.00244 -3.12406 -3.13400 0.03072 -0.00605 -3.12451 0.00731 -3.13647 3.12904 -0.01474 0.00962 -3.13374 3.12822 -0.01514 3.13933 -0.00376 -0.00003 3.14007 3.13551 -0.00473 -0.00436 3.13859 -0.00005 0.00004 0.00002 0.00021 -0.00002 -0.00002 0.00008 0.00008 0.00006 0.00000 -0.00011 -0.00007 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00016 -0.00002 0.00000 0.00000 0.00003 0.00001 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00003 -0.00001 -0.00002 0.00004 -0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00005 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00004 0.00001 0.00005 0.00005 0.00003 0.00006 0.00006 0.00005 0.00005 -0.00003 0.00000 0.00000 0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00003 0.00001 -0.00002 -0.00001 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00006 -0.00008 -0.00013 -0.00012 -0.00004 0.00005 -0.00001 0.00004 0.00003 0.00002 -0.00004 0.00000 -0.00004 0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00005 0.00000 -0.00003 -0.00001 -0.00003 0.00000 -0.00001 -0.00001 -0.00003 0.00004 -0.00003 0.00004 -0.00001 -0.00002 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0.00000 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00014 0.00009 -0.00004 0.00019 -0.00002 -0.00002 0.00030 0.00027 0.00015 0.00000 -0.00027 -0.00019 -0.00002 0.00000 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00002 -0.00006 0.00006 0.00001 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00054 -0.00030 -0.00044 -0.00045 0.00012 -0.00006 -0.00005 0.00015 0.00014 0.00002 -0.00009 0.00002 -0.00020 0.00010 -0.00001 0.00001 -0.00012 -0.00004 0.00005 0.00006 0.00003 0.00001 -0.00005 -0.00009 0.00004 0.00002 -0.00011 -0.00001 0.00004 -0.00007 0.00012 -0.00003 -0.00001 -0.00009 -0.00007 0.00009 0.00011 0.00005 0.00005 -0.00010 0.00010 -0.00004 -0.00006 0.00009 -0.00012 0.00003 -0.00001 0.00010 -0.00009 -0.00003 -0.00005 0.00008 -0.00002 0.00004 -0.00002 0.00001 0.00004 -0.00005 -0.00021 0.00018 0.00003 -0.00002 -0.00003 0.00004 -0.00012 0.00007 0.00006 0.00029 0.00035 0.00019 0.00010 -0.00013 0.00045 0.00022 -0.00041 -0.00023 -0.00031 0.00008 0.00009 0.00001 -0.00119 -0.00118 -0.00126 -0.00018 -0.00006 -0.00014 0.00109 0.00120 0.00112 0.00000 0.00011 0.00006 0.00017 0.00001 -0.00023 -0.00004 -0.00029 -0.00166 -0.00165 -0.00159 -0.00159 0.00013 0.00021 0.00015 -0.00009 0.00000 -0.00006 0.00025 0.00033 0.00027 -0.00023 -0.00023 -0.00030 -0.00001 -0.00001 -0.00008 -0.00023 -0.00023 -0.00030 -0.00007 -0.00018 -0.00026 -0.00037 0.00001 -0.00009 -0.00008 -0.00018 -0.00004 -0.00010 -0.00019 -0.00006 -0.00013 -0.00023 -0.00010 0.00028 0.00020 0.00035 0.00032 0.00025 0.00040 0.00028 0.00020 0.00035 -0.00005 -0.00013 -0.00005 -0.00014 0.00002 0.00009 0.00002 0.00010 0.00002 -0.00004 0.00010 0.00004 0.00005 0.00004 -0.00002 -0.00003 -0.00019 0.00006 -0.00013 0.00012 0.00013 -0.00009 0.00014 -0.00008 -0.00024 0.00013 -0.00003 0.00024 0.00003 0.00001 0.00036 0.00033 0.00020 0.00005 -0.00030 -0.00018 -0.00002 0.00002 0.00009 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00005 -0.00001 -0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00001 -0.00006 0.00002 -0.00003 0.00007 0.00001 0.00004 0.00006 0.00006 0.00000 -0.00001 -0.00047 -0.00037 -0.00057 -0.00058 0.00008 -0.00001 -0.00006 0.00018 0.00017 0.00004 -0.00013 0.00002 -0.00024 0.00015 -0.00003 0.00001 -0.00014 -0.00005 0.00006 0.00011 0.00003 -0.00001 -0.00005 -0.00013 0.00004 0.00001 -0.00012 -0.00004 0.00008 -0.00009 0.00016 -0.00005 -0.00003 -0.00010 -0.00009 0.00013 0.00015 0.00009 0.00002 -0.00011 0.00007 0.00000 -0.00007 0.00017 -0.00015 -0.00001 -0.00001 0.00013 -0.00013 -0.00001 -0.00006 0.00007 0.00003 -0.00002 -0.00001 0.00005 0.00003 -0.00007 -0.00015 0.00019 -0.00004 -0.00001 -0.00002 0.00008 -0.00014 0.00006 0.00005 0.00025 0.00030 0.00013 -0.00020 -0.00003 0.00046 0.00023 -0.00044 -0.00023 -0.00033 0.00014 0.00011 0.00001 -0.00148 -0.00151 -0.00161 -0.00023 -0.00008 -0.00018 0.00139 0.00155 0.00145 0.00007 0.00017 0.00022 0.00031 -0.00009 0.00008 -0.00023 -0.00006 -0.00130 -0.00124 -0.00115 -0.00109 0.00010 0.00020 0.00015 -0.00015 -0.00005 -0.00011 0.00027 0.00037 0.00031 -0.00020 -0.00024 -0.00030 0.00006 0.00002 -0.00004 -0.00022 -0.00026 -0.00032 -0.00008 -0.00018 -0.00033 -0.00042 0.00004 -0.00006 -0.00012 -0.00022 -0.00003 -0.00015 -0.00025 -0.00006 -0.00020 -0.00030 -0.00011 0.00031 0.00019 0.00039 0.00039 0.00027 0.00047 0.00033 0.00021 0.00041 -0.00001 -0.00010 -0.00007 -0.00016 -0.00001 0.00007 0.00006 0.00014 0.00002 -0.00003 0.00010 0.00005 0.00002 0.00003 -0.00006 -0.00005 -0.00019 0.00006 -0.00013 0.00011 0.00015 -0.00008 0.00013 -0.00009 2.85204 2.64540 2.37230 2.33935 2.64653 2.76955 2.79613 2.79694 1.94088 2.67552 2.71359 2.72893 2.92257 2.92153 2.90557 2.92256 2.08770 2.08916 2.92222 2.08878 2.08768 2.10716 2.08810 2.08797 2.10646 2.67027 2.68213 2.66614 2.06379 2.65210 2.06402 2.67752 2.06650 2.67957 2.06681 2.09255 2.09254 2.07801 1.92684 2.05272 1.96986 1.96444 1.96437 1.94210 2.18797 2.15310 1.88248 1.88380 1.80016 1.94204 1.97396 1.97154 1.94176 1.86683 1.92648 1.90472 1.93117 1.89095 1.94137 1.92626 1.86676 1.93037 1.90502 1.89219 1.90349 1.97097 1.89995 1.90623 1.89723 1.88469 1.90348 1.89946 1.97125 1.89743 1.90533 1.88563 2.20799 2.20797 1.86722 2.16497 1.88835 2.22986 2.09282 2.09720 2.09308 2.09900 2.09671 2.08730 2.09219 2.10034 2.09042 2.08996 2.07622 2.11701 2.09981 2.11162 2.07175 2.17753 2.01338 2.09228 1.94226 1.94229 1.83428 1.91412 1.91471 1.91469 2.08019 -2.10296 -0.01247 -3.12972 0.01525 -0.00362 3.13917 1.06719 -1.07341 3.13849 1.08441 -1.03830 -3.13125 -2.95182 1.20865 -0.88430 -1.08518 3.13054 1.03656 2.95103 0.88356 -1.21042 -3.13793 0.00390 0.00971 -3.13163 -0.01203 3.13311 3.12365 -0.01440 -0.61665 2.51136 2.53169 -0.62348 2.96255 0.88390 -1.16973 0.89954 -1.17911 3.05045 -1.34148 2.86306 0.80943 -2.96229 1.17143 -0.88353 -0.90007 -3.04954 1.17869 1.34224 -0.80723 -2.86219 -3.13638 0.00496 1.11825 -2.02359 -1.10740 2.03394 -0.96854 1.19298 -3.03777 1.08731 -3.03435 -0.98191 -3.11677 -0.95524 1.09720 0.96978 3.03852 -1.19150 3.11689 -1.09755 0.95561 -1.08596 0.98279 3.03596 3.12553 0.00383 -0.00251 -3.12422 -3.13400 0.03080 -0.00599 -3.12438 0.00733 -3.13650 3.12914 -0.01469 0.00964 -3.13371 3.12815 -0.01519 3.13914 -0.00370 -0.00016 3.14018 3.13565 -0.00481 -0.00423 3.13850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000213 0.000025 0.004280 0.000886 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.954073e-07 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 1 1 2 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 14 14 15 15 16 16 17 17 18 18 20 20 20 7 13 12 13 19 20 10 11 29 12 13 14 8 9 12 10 21 22 11 23 24 25 26 27 28 15 16 17 30 18 31 19 32 19 33 34 35 36 1.5094 1.3998 1.2554 1.2378 1.4005 1.4656 1.4795 1.4799 1.027 1.4158 1.4361 1.4442 1.5466 1.546 1.5375 1.5466 1.1048 1.1055 1.5464 1.1053 1.1047 1.1151 1.105 1.1049 1.1147 1.413 1.4193 1.4109 1.0921 1.4035 1.0922 1.4169 1.0935 1.418 1.0937 1.1073 1.1073 1.0996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 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 7 19 10 10 11 12 12 13 1 1 1 8 8 9 7 7 7 10 10 21 7 7 7 11 11 23 5 5 5 8 8 25 5 5 5 9 9 27 2 2 6 1 1 3 6 6 15 14 14 17 14 14 18 15 15 19 16 16 19 4 4 17 4 4 4 34 34 35 1 4 5 5 5 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 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 13 20 11 29 29 13 14 14 8 9 12 9 12 12 10 21 22 21 22 22 11 23 24 23 24 24 8 25 26 25 26 26 9 27 28 27 28 28 6 7 7 3 6 6 15 16 16 17 30 30 18 31 31 19 32 32 19 33 33 17 18 18 34 35 36 35 36 36 110.4 117.6391 112.886 112.5865 112.5832 111.2696 125.3625 123.367 107.8477 107.9238 103.1393 111.2782 113.0983 112.9748 111.2457 106.9632 110.3788 109.1404 110.6507 108.34 111.226 110.3649 106.9582 110.6052 109.1571 108.4123 109.0617 112.9352 108.8611 109.2143 108.7088 107.9753 109.0642 108.8333 112.95 108.7196 109.1599 108.03 126.5034 126.5066 106.99 124.0394 108.1943 127.7661 119.9004 120.1697 119.9253 120.2643 120.1249 119.601 119.8742 120.3442 119.7684 119.7443 118.9597 121.2959 120.3076 120.9853 118.707 124.7715 115.3469 119.8815 111.2838 111.286 105.0918 109.6794 109.7009 109.7009 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 13 13 13 7 7 20 20 19 19 19 11 11 11 29 29 29 10 10 10 29 29 29 13 13 14 14 12 12 14 14 12 12 13 13 1 1 1 9 9 9 12 12 12 1 1 1 8 8 8 12 12 12 1 1 8 8 9 9 7 7 7 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 6 6 16 16 6 6 15 15 14 14 30 30 14 14 31 31 15 15 32 32 16 16 33 1 1 1 1 1 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 7 13 13 19 19 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 8 9 12 3 6 17 18 34 35 36 8 25 26 8 25 26 9 27 28 9 27 28 2 7 2 7 1 3 1 3 15 16 15 16 10 21 22 10 21 22 10 21 22 11 23 24 11 23 24 11 23 24 2 6 2 6 2 6 5 25 26 5 25 26 5 25 26 5 27 28 5 27 28 5 27 28 17 30 17 30 18 31 18 31 19 32 19 32 19 33 19 33 4 18 4 18 4 17 4 119.1715 -120.508 -0.7216 -179.3083 0.8757 -0.2338 179.8483 61.171 -61.4882 179.8408 62.124 -59.4966 -179.4083 -169.0421 69.3372 -50.5744 -62.1626 179.3713 59.4004 169.0018 50.5357 -69.4352 -179.7946 0.214 0.5442 -179.4472 -0.684 179.509 178.9852 -0.8219 -35.2569 143.9615 145.1211 -35.6605 169.736 50.6325 -67.0287 51.5485 -67.555 174.7838 -76.8763 164.0202 46.359 -169.715 67.1316 -50.6056 -51.5734 -174.7268 67.5361 76.9176 -46.2358 -163.973 -179.697 0.2944 64.0897 -115.9189 -63.4516 116.5397 -55.4864 68.3652 -174.0495 62.3073 -173.8412 -56.2558 -178.566 -54.7144 62.871 55.5464 174.0836 -68.2899 178.562 -62.9008 54.7257 -62.2397 56.2975 173.924 179.0807 0.2249 -0.1396 -178.9955 -179.5649 1.7603 -0.3467 -179.0215 0.4189 -179.7064 179.2807 -0.8446 0.5511 -179.5501 179.2336 -0.8675 179.8702 -0.2153 -0.0015 179.913 179.6512 -0.2711 -0.2499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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10.803486 6.550100 8.711136 9.329955 9.771689 9.875887 10.279449 7.283612 7.554724 5.187889 4.229513 5.132024 2.882664 4.095201 2.778153 1.107291 10.248501 8.731589 9.519575 10.664147 9.110025 10.542679 11.183222 9.570423 11.433952 4.755531 6.126424 2.394731 4.519800 1.810527 0.000000 9.770691 8.107755 8.474777 2.048495 11.934918 7.542890 9.787019 10.599821 10.684827 11.154776 11.231994 8.341328 8.513807 6.109042 5.367244 5.716418 3.963155 4.429791 3.326915 1.099635 11.506200 10.114138 10.265207 11.586986 10.398210 11.915947 12.039702 10.484887 12.569861 6.052056 6.594026 3.687312 4.487277 1.804512 1.804503 0.000000 0.8160883 0.1640646 0.1468928 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= 223 223 223 224 224 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 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= 11628 NPrTT= 59808 LenC2= 9996 LenP2D= 32266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 223 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.866621792928 -951.618204378857 0.248417414071 -952.148669553658 -0.530465174802 -952.221912035989 -0.073242482331 -952.279286860528 -0.057374824539 -952.286367422459 -0.007080561931 -952.287090474306 -0.000723051848 -952.287138645952 -0.000048171646 -952.287157246143 -0.000018600191 -952.287240792037 -0.000083545894 -952.287240674245 0.000000117792 -952.287241156680 -0.000000482435 -952.287241216651 -0.000000059971 -952.287241260641 -0.000000043990 -952.287241262372 -0.000000001732 -952.287241262444 -0.000000000072 -952.287241262524 -0.000000000080 -952.287241263 17 9.485866763540e+02 -5.348872731031e+03 1.885513026864e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56489651e-01 1.83640877e+00 2.00860207e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007319194 -0.005664554 0.000416687 -0.004504308 0.076625344 -0.008040969 -0.037171486 -0.056728711 0.005814990 -0.009661303 -0.002931320 -0.001945682 -0.010860538 0.000098875 -0.000039202 -0.000044211 -0.001903368 0.000147514 -0.009343904 -0.003348977 0.000731978 0.011375802 0.000054271 0.007396099 0.011448242 -0.001565958 -0.007339294 0.009313492 0.003549695 0.004625479 0.009162945 0.002462531 -0.005168797 0.004076825 -0.079913072 0.007999442 0.025584300 0.053292570 -0.005226866 0.014532481 -0.003781106 0.000757794 0.008012280 0.007956295 0.004367463 0.007036086 -0.011105929 -0.004251559 -0.002242279 0.004151792 0.000786387 0.000224303 0.001985766 0.000853597 -0.004311665 -0.012750616 -0.004268655 -0.010012159 -0.009028551 -0.003815238 -0.002653922 0.004290754 -0.004173934 -0.002575159 0.001648921 -0.001389358 -0.002531467 0.001913718 0.001035767 -0.002705649 0.005027540 0.003262604 -0.000202880 -0.000120460 -0.001348939 -0.003094158 -0.001317855 -0.002743180 -0.003147864 -0.000743670 0.002976449 -0.000323665 0.000132908 0.001291379 0.004739742 0.001596507 -0.000152570 -0.001242776 -0.002253930 -0.000802674 -0.000228037 0.002518057 0.000935045 -0.001877444 0.004714496 0.001322918 -0.002360431 -0.000725900 -0.000554667 0.001174798 0.008706769 -0.002693604 0.000148662 0.005620699 0.007245677 -0.003053848 0.007536473 0.001987917 0.079913072 0.014608881 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.300263739913 -952.300290818200 -0.000027078287 -952.300289013651 0.000001804549 -952.300291253055 -0.000002239404 -952.300291329057 -0.000000076002 -952.300291338206 -0.000000009149 -952.300291339943 -0.000000001737 -952.300291340078 -0.000000000135 -952.300291340117 -0.000000000040 -952.300291340082 0.000000000035 -952.300291340 10 9.478641543101e+02 -5.323130933704e+03 1.873115806276e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777336. IVT= 182878 IEndB= 182878 NGot= 939524096 MDV= 574071313 LenX= 574071313 LenY= 574017048 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 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 -18.820786 -18.800100 -18.775137 -18.772541 -14.081758 -13.987521 -10.068417 -10.034012 -9.996023 -9.973492 -9.960046 -9.956929 -9.929512 -9.928704 -9.919855 -9.917662 -9.916741 -9.916233 -9.915678 -9.911649 -1.041260 -0.983346 -0.976073 -0.961405 -0.890955 -0.836865 -0.785588 -0.745520 -0.703778 -0.698564 -0.691762 -0.651904 -0.629275 -0.589076 -0.586876 -0.583128 -0.556729 -0.533827 -0.514670 -0.497429 -0.481529 -0.470771 -0.456350 -0.434973 -0.419294 -0.417117 -0.413565 -0.409052 -0.406789 -0.397595 -0.390089 -0.387025 -0.385951 -0.377176 -0.367594 -0.366272 -0.355489 -0.347665 -0.345726 -0.338294 -0.328640 -0.322434 -0.311095 -0.309935 -0.299149 -0.287728 -0.262692 -0.260283 -0.258707 -0.236297 -0.230360 -0.197347 -0.176080 -0.077644 -0.048364 -0.046023 -0.002682 0.024590 0.037673 0.060814 0.071596 0.086340 0.088013 0.090788 0.096632 0.111176 0.113527 0.121641 0.122108 0.135170 0.139022 0.143842 0.144378 0.150971 0.157856 0.162918 0.165031 0.167778 0.170028 0.171811 0.181307 0.185860 0.195409 0.200568 0.204032 0.208443 0.212187 0.217474 0.225359 0.239248 0.248722 0.250631 0.255090 0.270269 0.278329 0.286134 0.291125 0.296862 0.301412 0.304806 0.312878 0.325662 0.330319 0.332038 0.334927 0.339340 0.346067 0.357301 0.362772 0.364544 0.385157 0.389099 0.394664 0.399780 0.403764 0.405002 0.413856 0.424483 0.429473 0.432397 0.443483 0.453656 0.458925 0.472573 0.477824 0.482068 0.494731 0.511034 0.517989 0.537774 0.541484 0.562209 0.571401 0.589223 0.608735 0.610565 0.617438 0.627609 0.649901 0.668181 0.708815 0.714499 0.748604 0.753444 0.761458 0.777366 0.786047 0.789670 0.816806 0.838512 0.852668 0.859725 0.866511 0.881116 0.885102 0.900033 0.914012 0.926990 0.937959 0.950680 0.959455 0.967614 0.984430 1.011516 1.016742 1.021587 1.041232 1.045374 1.064633 1.074466 1.085542 1.103794 1.105564 1.138842 1.141875 1.147915 1.169968 1.184928 1.202801 1.216949 1.222887 1.282654 1.336266 1.351258 1.435531 1.445299 1.477524 1.492743 1.646833 1.724624 1.784276 1.787832 22.269926 22.370516 22.415883 22.506123 22.518097 22.531885 22.566437 22.574279 22.608088 22.615739 22.647153 22.660820 22.706352 22.768867 31.480106 31.499020 41.507420 41.542275 41.552703 41.556111 29.114905 29.116418 29.116617 29.116848 22.043977 22.049383 15.957720 15.955234 15.957943 15.957054 15.956704 15.958297 15.958861 15.958864 15.954324 15.954539 15.954511 15.956088 15.956110 15.954396 2.306468 2.600197 2.541050 2.724033 2.237775 1.697279 1.603575 1.746892 1.739464 1.435069 1.622624 1.650264 1.847664 1.655963 1.773702 1.424035 1.619262 1.545864 1.661816 1.329248 1.540683 1.342383 1.326763 1.434548 1.166066 1.194796 1.413191 1.352303 2.018579 1.587512 1.301235 1.398628 2.048331 1.609527 1.721835 1.595727 1.211095 1.859155 1.256699 1.647848 1.486152 1.283038 1.542596 1.417306 1.702451 2.065051 2.285160 1.984257 2.289062 1.371409 2.296127 1.794193 1.677334 2.229716 1.901869 1.460850 2.251635 2.340355 1.911909 1.405966 1.847919 1.315715 1.390297 1.527278 1.669512 1.624032 1.240673 1.740260 1.232721 1.929286 1.323621 1.535275 1.380959 1.497560 1.393657 1.190821 1.722607 1.597783 1.593670 1.940980 1.703098 1.289981 2.116148 1.315173 0.948380 1.844205 1.484555 1.505231 1.119005 1.446986 1.688861 1.880527 1.891687 1.394390 1.364713 1.583629 1.823078 1.588276 1.726986 1.631734 1.529846 2.186055 1.678245 2.036038 1.711023 1.689188 1.699609 1.677406 1.987630 1.702262 2.185519 1.987076 1.950311 1.723972 2.136340 2.020853 1.965170 2.049605 2.306245 2.049833 2.640432 2.015134 2.159146 2.201738 1.837161 2.403300 2.115860 2.416198 2.577735 2.117305 2.033707 2.087870 2.175316 2.096981 2.812507 2.532769 2.260715 2.173872 2.137864 2.154513 2.440714 2.533629 2.482806 2.462951 2.532685 2.595502 2.460089 2.520123 2.390038 2.863622 2.784915 2.801259 2.750765 2.817351 2.647040 2.800460 2.774869 2.736032 2.893540 2.900922 2.945658 2.977318 2.850863 2.903050 2.825883 3.069177 2.558012 3.039569 2.770822 3.039739 2.740674 2.588234 2.988487 2.895141 2.693750 2.671038 2.840339 3.055379 2.645182 2.904814 2.960336 2.701590 3.228239 2.802050 3.680718 2.867020 3.271371 3.620234 5.094536 5.238528 5.376603 5.390748 57.408250 57.396972 57.412910 57.391000 57.401996 57.408308 57.407796 57.412308 57.400241 57.393095 57.372935 57.389660 57.398433 57.383127 80.073978 80.073006 105.847941 105.840539 105.841284 105.841453 9.478641543101D+02 PT2830.200S 2018-03-15T04:37:04.000+01:00 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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.229107 -0.168505 -0.172751 -0.254626 -0.272695 -0.373984 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5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 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 1.13246 0.85916 0.95554 0.92225 1.03890 1.08703 1.27472 0.22472 0.28591 0.45050 1.13253 0.85912 0.97680 0.85752 1.31863 1.03987 1.01588 0.42518 0.21375 0.36443 1.13254 0.85913 0.98033 0.84690 1.22868 1.10161 1.04753 0.37263 0.25943 0.37014 1.13233 0.85936 0.94577 0.90135 1.03162 1.12004 1.27751 0.24361 0.29767 0.45199 1.15934 0.83107 0.83187 0.75316 1.02114 1.12705 0.89992 0.24014 0.35549 0.06272 1.15921 0.83096 0.82300 0.74953 0.98006 0.97582 1.13081 0.15227 0.10571 0.44907 1.17450 0.81374 0.74456 0.54989 0.89965 0.67973 0.92512 0.00752 -0.02878 0.07259 1.17428 0.81412 0.72760 0.62989 0.90415 0.89710 0.86657 0.13019 0.10938 0.14482 1.17428 0.81413 0.72758 0.62934 0.90063 0.89966 0.86809 0.12445 0.11985 0.13822 1.17432 0.81428 0.72900 0.64605 0.89226 0.89444 0.84602 0.17715 0.16179 0.10028 1.17431 0.81428 0.72907 0.64595 0.89823 0.88839 0.84643 0.18343 0.15371 0.10300 1.17453 0.81394 0.78857 0.28174 0.88463 0.86292 0.73811 0.07815 0.07423 0.15864 1.17449 0.81426 0.79901 0.14787 0.81839 0.86739 0.78809 0.12859 0.10041 0.14924 1.17432 0.81416 0.75780 0.31726 0.78094 0.93823 0.87224 -0.10363 -0.13133 0.11586 1.17436 0.81402 0.75204 0.56307 0.92805 0.90099 0.78970 0.08322 0.12109 0.22015 1.17437 0.81406 0.75426 0.54764 0.91520 0.91965 0.78388 0.04948 0.16092 0.21205 1.17431 0.81412 0.74534 0.53776 0.90784 0.90769 0.82472 0.02997 0.16175 0.24743 1.17434 0.81410 0.74943 0.55456 0.92632 0.89094 0.81220 0.08425 0.12182 0.22479 1.17448 0.81403 0.77785 0.31645 0.76392 0.92998 0.83290 -0.01877 -0.06862 0.14897 1.17435 0.81432 0.74846 0.68851 0.92591 0.77061 0.93879 0.20491 0.09532 0.17648 0.50810 0.24677 0.51192 0.27946 0.51181 0.27772 0.50812 0.24722 0.51089 0.26416 0.51571 0.26507 0.51574 0.26505 0.51072 0.26064 0.50684 0.22111 0.51174 0.21993 0.51091 0.21628 0.51502 0.24045 0.51071 0.23338 0.51159 0.26520 0.51154 0.26547 0.51275 0.23953 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.231188 -0.203721 -0.198927 -0.261261 -0.281906 -0.356429 0.161485 -0.398104 -0.396242 -0.435583 -0.436808 0.144538 0.212247 0.464155 -0.346678 -0.331502 -0.350933 -0.352745 0.328820 -0.537662 0.245137 0.208619 0.210474 0.244662 0.224951 0.219227 0.219216 0.228633 0.272055 0.268327 0.272810 0.244523 0.255903 0.223208 0.222984 0.247715 0.00000 3.49577000e-03 1.83611367e+00 3.42810547e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0089 4.6669 0.0871 4.6678 -96.1447 -123.8463 -113.2419 -3.1442 -4.0020 8.2066 14.9329 -12.7687 -2.1643 -3.1442 -4.0020 8.2066 -73.4406 23.8816 -8.1619 -27.3506 96.5372 7.2433 18.1089 -7.0213 -12.2189 -10.3545 -7044.0702 -1430.6170 -481.6870 -165.8011 -175.4878 49.6807 38.1259 -38.5073 -7.0945 -1243.7619 -1314.2681 -296.6170 43.1116 -10.0572 22.1777 0 -952.3002913 3.904E-9 4.408E-5 11.1022534,-9.49318,-1.6090733,-2.3376423,-2.9754212,6.1014177 C01 [X(C14H16N2O4)] 0.0034958 1.8361137 0.0342811 @ 0.000044412 0.000057491 -0.000015494 0.000007482 0.000021382 -0.000003053 -0.000126491 -0.000173487 0.000018432 -0.000037513 -0.000025299 0.000001816 0.000106385 -0.000084983 0.000010322 0.000001896 -0.000104370 0.000007868 -0.000034871 -0.000107309 0.000046893 -0.000003900 0.000005633 -0.000005119 -0.000007003 0.000016054 -0.000010126 -0.000066424 0.000037456 0.000087652 -0.000060332 0.000012505 -0.000090057 -0.000011187 -0.000000277 -0.000031168 0.000027391 0.000257189 -0.000016961 0.000054304 0.000007868 0.000003081 -0.000001069 -0.000020024 0.000006762 -0.000013077 0.000007756 -0.000016121 -0.000018955 -0.000018262 -0.000007477 0.000041375 0.000009487 0.000013219 0.000009097 0.000028434 -0.000012842 0.000029519 -0.000006664 -0.000010632 0.000008795 0.000002297 -0.000008518 -0.000000142 0.000003044 -0.000004792 0.000001917 0.000006820 0.000001164 0.000009452 0.000002361 0.000007218 0.000010562 -0.000012003 -0.000012656 0.000002907 -0.000017674 0.000003626 0.000000609 -0.000013506 0.000007491 0.000007422 0.000003514 0.000016466 0.000007573 0.000063557 -0.000009876 -0.000012251 0.000006402 0.000006446 0.000010971 -0.000006754 0.000000906 -0.000012471 0.000021035 0.000008350 -0.000008385 0.000000008 -0.000005802 0.000015076 0.000013340 0.000005721 0.000011483 0.000008926 0.000010358 0.000005443 -0.000001949 -0.000003097 260.1607999999998 AuxInfo=1/0/N:20,15,16,17,18,8,9,10,11,14,19,12,13,7,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36OO1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s5s8;s5s9;s2s6s7;s1s3s6;s6;s14;s14;s15;s16;s4s17s18;s4;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000272008 EM64L-G09RevD.01 15-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,15,16,17,18,8,9,10,11,14,19,12,13,7,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36OO1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s5s8;s5s9;s2s6s7;s1s3s6;s6;s14;s14;s15;s16;s4s17s18;s4;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2074.inp" -scrdir="/scratch/" chk=000272008-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 000272008 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000253 0.000046 0.015430 0.004532 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.231267e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1549.8507122713 232 544 232 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,15,16,17,18,8,9,10,11,14,19,12,13,7,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36OO1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s5s8;s5s9;s2s6s7;s1s3s6;s6;s14;s14;s15;s16;s4s17s18;s4;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.612272 0.000000 2.330547 4.718458 0.000000 7.845070 6.553300 6.482442 0.000000 4.211295 3.838730 6.460767 10.314157 0.000000 2.297252 2.386433 2.402506 5.666935 5.090051 0.000000 1.509360 2.497298 3.579604 7.978059 2.908249 2.374984 0.000000 2.470004 3.185255 4.528705 8.902359 2.464780 3.476206 1.546565 0.000000 2.470736 3.177999 4.547050 8.863394 2.465028 3.479627 1.545998 2.552907 0.000000 3.849720 3.283923 5.937141 9.594296 1.479459 4.480373 2.552874 1.546556 2.947686 0.000000 3.849767 3.276188 5.950171 9.558541 1.479905 4.482188 2.551957 2.947193 1.546376 2.466146 0.000000 2.386874 1.255383 3.551373 6.598460 3.802449 1.415794 1.537510 2.573231 2.570924 3.239932 3.237324 0.000000 1.399817 3.565357 1.237804 6.556224 5.294964 1.436132 2.389687 3.446567 3.458436 4.774745 4.782469 2.354168 0.000000 3.680520 3.003160 2.997209 4.223153 6.343213 1.444185 3.782498 4.796771 4.793609 5.672845 5.669458 2.541031 2.535663 0.000000 4.722364 2.990678 4.278828 3.760697 6.678711 2.473235 4.497561 5.238666 5.562317 5.852437 6.133321 3.054932 3.739539 1.413039 0.000000 4.356593 4.286925 2.984470 3.683290 7.479663 2.482007 4.789732 5.947918 5.629574 6.931845 6.669324 3.740543 3.039667 1.419309 2.451965 0.000000 6.037024 4.259212 5.250805 2.496443 8.033225 3.767167 5.891167 6.643802 6.893986 7.214306 7.436757 4.435760 4.932743 2.448820 1.410861 2.832176 0.000000 5.745851 5.247455 4.249936 2.381628 8.705509 3.764044 6.109769 7.208286 6.942913 8.108474 7.880805 4.926781 4.414892 2.443055 2.823316 1.403464 2.453594 0.000000 6.467808 5.241833 5.239173 1.400464 8.955558 4.270140 6.580262 7.513463 7.497524 8.237988 8.223109 5.213463 5.205761 2.826014 2.445752 2.447215 1.416898 1.417961 0.000000 8.797021 7.043464 7.628682 1.465579 10.866409 6.547918 8.754579 9.531836 9.680882 10.065676 10.201305 7.296983 7.577767 5.131672 4.301590 4.897774 2.891542 3.725225 2.452249 0.000000 2.586634 4.222350 4.729005 9.748270 2.722064 4.196683 2.146939 1.104762 2.816750 2.175492 3.349327 3.478680 3.803853 5.582745 6.172529 6.605278 7.575577 7.923462 8.353882 10.454168 0.000000 2.776314 3.323384 4.391512 8.483865 3.431088 3.382849 2.191999 1.105538 3.512245 2.195456 3.943761 2.734215 3.415599 4.542934 4.837084 5.745787 6.199296 6.922787 7.123351 9.044539 1.792017 0.000000 2.777832 3.310750 4.424202 8.413780 3.430843 3.388743 2.191169 3.512024 1.105334 3.943821 2.194565 2.730058 3.436314 4.537071 5.417956 5.170062 6.648437 6.443658 7.094429 9.310217 3.828816 4.353115 0.000000 2.587358 4.216613 4.747225 9.711727 2.721905 4.199633 2.146365 2.816385 1.104743 3.349122 2.175536 3.476857 3.815005 5.580006 6.457632 6.311494 7.802473 7.675617 8.339206 10.594368 2.629384 3.828461 1.792652 0.000000 4.259728 2.635547 6.108803 8.952264 2.172094 4.292669 2.861438 2.184118 3.383249 1.115091 2.773060 2.980858 4.910707 5.281619 5.223693 6.621565 6.517873 7.678793 7.641204 9.304369 3.092318 2.495245 4.195757 4.054210 0.000000 4.622148 4.259672 6.681454 10.414267 2.113468 5.383282 3.497525 2.170048 3.933990 1.104980 3.409125 4.226939 5.585571 6.553513 6.653985 7.836482 7.993743 8.995394 9.071861 10.819722 2.468456 2.535007 4.978175 4.144988 1.795804 0.000000 4.622754 4.249579 6.701888 10.358313 2.113452 5.386328 3.496729 3.933597 2.169987 3.408731 1.104917 4.223826 5.597435 6.548951 7.073688 7.437258 8.335383 8.642986 9.049173 11.035140 4.145431 4.978139 2.534394 2.468950 3.774430 4.217058 0.000000 4.258101 2.624074 6.120486 8.910411 2.172368 4.292998 2.858928 3.381338 2.182966 2.772498 1.114706 2.976213 4.916926 5.276223 5.553440 6.327787 6.776487 7.421861 7.622901 9.458574 4.053058 4.194314 2.493301 3.091537 2.613514 3.774534 1.796063 0.000000 5.236448 4.483194 7.472902 11.031263 1.026965 5.999150 3.904616 3.378885 3.378988 2.100133 2.100492 4.655106 6.294231 7.184809 7.400756 8.355537 8.714249 9.534250 9.700214 11.498477 3.616940 4.248794 4.248305 3.616674 2.568140 2.389763 2.389442 2.569082 0.000000 4.738402 2.448379 4.766920 4.657325 6.064896 2.698638 4.229037 4.717492 5.338440 5.131972 5.688554 2.795602 4.019296 2.176793 1.092117 3.442907 2.169204 3.915370 3.433840 4.956033 5.732309 4.269255 5.372964 6.268221 4.392430 5.864120 6.685011 5.066055 6.709671 0.000000 4.067850 4.777422 2.443178 4.545620 7.551415 2.714394 4.768502 6.026380 5.473703 7.131738 6.686745 4.016600 2.775859 2.184883 3.443502 1.092227 3.924325 2.164446 3.435273 5.855042 6.529552 5.934227 4.937538 6.007520 6.980495 8.049325 7.367883 6.495283 8.477340 4.348806 0.000000 6.878917 4.709193 6.245087 2.791987 8.475221 4.634908 6.583535 7.181547 7.596547 7.589179 7.969097 5.099798 5.860472 3.431619 2.163403 3.925542 1.093509 3.453364 2.193866 2.593349 8.169040 6.677934 7.419278 8.546957 6.781054 8.296705 8.885237 7.227224 9.069095 2.479840 5.017698 0.000000 6.455190 6.254792 4.734999 2.561225 9.612554 4.657135 6.959969 8.120515 7.709231 9.079112 8.725112 5.871947 5.106627 3.442241 3.916803 2.178602 3.435796 1.093687 2.167155 4.023820 8.767864 7.865869 7.125364 8.376875 8.698697 9.979886 9.425027 8.304387 10.461340 5.008844 2.508862 4.348637 0.000000 8.834298 6.675855 7.922129 2.133582 10.508094 6.541071 8.613603 9.393790 9.440005 9.771006 9.813064 7.103049 7.708780 5.183513 4.224489 5.128386 2.875307 4.095219 2.775885 1.107301 10.371788 8.977117 9.058948 10.414972 8.938677 10.544390 10.611238 8.986464 11.067515 4.744096 6.127957 2.382622 4.523515 0.000000 8.751996 7.045292 7.608973 2.133603 10.803486 6.550101 8.711136 9.329955 9.771690 9.875887 10.279450 7.283613 7.554724 5.187888 4.229514 5.132025 2.882664 4.095201 2.778153 1.107291 10.248501 8.731590 9.519576 10.664147 9.110026 10.542680 11.183222 9.570423 11.433952 4.755531 6.126424 2.394731 4.519800 1.810527 0.000000 9.770691 8.107756 8.474777 2.048495 11.934918 7.542890 9.787019 10.599821 10.684828 11.154777 11.231995 8.341328 8.513807 6.109043 5.367245 5.716418 3.963156 4.429791 3.326916 1.099635 11.506201 10.114138 10.265208 11.586986 10.398211 11.915948 12.039702 10.484888 12.569861 6.052056 6.594027 3.687312 4.487278 1.804512 1.804503 0.000000 C14H16N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:20,15,16,17,18,8,9,10,11,14,19,12,13,7,5,6,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,13.3,17.1,18.1/rA:36OO1O1ONNCCCCCC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;;;;s1;s7;s7;s5s8;s5s9;s2s6s7;s1s3s6;s6;s14;s14;s15;s16;s4s17s18;s4;s8;s8;s9;s9;s10;s10;s11;s11;s5;s15;s16;s17;s18;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8160883 0.1640646 0.1468928 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= 11628 NPrTT= 59808 LenC2= 9996 LenP2D= 32266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.77D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 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= 223 223 223 224 224 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.868962301757 -951.482680311869 0.386281989888 -952.142234826312 -0.659554514443 -952.230716915062 -0.088482088750 -952.283666016473 -0.052949101411 -952.298783759883 -0.015117743410 -952.299966387136 -0.001182627253 -952.300070553632 -0.000104166496 -952.300105284107 -0.000034730475 -952.300281244986 -0.000175960879 -952.300279815697 0.000001429289 -952.300281774702 -0.000001959005 -952.300281739691 0.000000035011 -952.300281803717 -0.000000064026 -952.300281809056 -0.000000005340 -952.300281809212 -0.000000000156 -952.300281809235 -0.000000000023 -952.300281809247 -0.000000000012 -952.300281809 18 9.478642030101e+02 -5.323131085833e+03 1.873115888743e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371777720. IVT= 183262 IEndB= 183262 NGot= 939524096 MDV= 574070929 LenX= 574070929 LenY= 574016664 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523500 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605176. 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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 4.24D+02 1.08D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.59D+02 3.31D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.61D-01 1.21D-01. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 4.81D-04 2.49D-03. 79 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 9.44D-08 3.11D-05. 10 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 8.74D-12 2.54D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.66D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 523 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.804 -2.345 166.842 -1.566 8.986 116.068 409.809 -15.251 357.558 -9.802 21.195 191.838 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2764.700S 2018-03-15T04:48:44.000+01:00 -18.82079 -18.80010 -18.77514 -18.77254 -14.08176 -13.98752 -10.06842 -10.03401 -9.99602 -9.97349 -9.96005 -9.95693 -9.92951 -9.92870 -9.91985 -9.91766 -9.91674 -9.91623 -9.91568 -9.91165 -1.04126 -0.98335 -0.97607 -0.96140 -0.89095 -0.83686 -0.78559 -0.74552 -0.70378 -0.69856 -0.69176 -0.65190 -0.62927 -0.58908 -0.58687 -0.58313 -0.55673 -0.53383 -0.51467 -0.49743 -0.48153 -0.47077 -0.45635 -0.43497 -0.41929 -0.41712 -0.41356 -0.40905 -0.40679 -0.39759 -0.39009 -0.38702 -0.38595 -0.37718 -0.36759 -0.36627 -0.35549 -0.34766 -0.34573 -0.33829 -0.32864 -0.32243 -0.31109 -0.30993 -0.29915 -0.28773 -0.26269 -0.26028 -0.25871 -0.23630 -0.23036 -0.19735 -0.17608 -0.07764 -0.04836 -0.04602 -0.00268 0.02459 0.03767 0.06082 0.07160 0.08634 0.08801 0.09079 0.09663 0.11118 0.11353 0.12164 0.12211 0.13517 0.13902 0.14384 0.14438 0.15097 0.15786 0.16292 0.16503 0.16778 0.17003 0.17181 0.18131 0.18586 0.19541 0.20057 0.20403 0.20844 0.21219 0.21747 0.22536 0.23925 0.24872 0.25064 0.25509 0.27027 0.27833 0.28614 0.29113 0.29686 0.30141 0.30481 0.31288 0.32566 0.33032 0.33204 0.33493 0.33935 0.34607 0.35731 0.36277 0.36455 0.38516 0.38910 0.39467 0.39979 0.40377 0.40500 0.41386 0.42448 0.42947 0.43240 0.44348 0.45366 0.45893 0.47257 0.47783 0.48207 0.49473 0.51103 0.51798 0.53778 0.54148 0.56221 0.57140 0.58922 0.60874 0.61056 0.61744 0.62761 0.64991 0.66819 0.70881 0.71450 0.74860 0.75344 0.76146 0.77736 0.78604 0.78967 0.81680 0.83851 0.85267 0.85973 0.86651 0.88112 0.88510 0.90003 0.91401 0.92699 0.93796 0.95068 0.95946 0.96762 0.98443 1.01152 1.01674 1.02159 1.04123 1.04538 1.06463 1.07447 1.08554 1.10380 1.10557 1.13884 1.14188 1.14792 1.16997 1.18493 1.20280 1.21695 1.22289 1.28265 1.33627 1.35126 1.43553 1.44530 1.47752 1.49274 1.64683 1.72462 1.78428 1.78783 22.26993 22.37052 22.41588 22.50612 22.51810 22.53189 22.56644 22.57428 22.60809 22.61574 22.64715 22.66082 22.70635 22.76887 31.48011 31.49902 41.50742 41.54228 41.55270 41.55611 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.231198 -0.203724 -0.198926 -0.261264 -0.281907 -0.356448 0.161466 -0.398111 -0.396195 -0.435575 -0.436832 0.144564 0.212255 0.464173 -0.346689 -0.331502 -0.350924 -0.352736 0.328826 -0.537669 0.245136 0.208618 0.210468 0.244651 0.224946 0.219224 0.219218 0.228637 0.272056 0.268329 0.272810 0.244517 0.255900 0.223209 0.222985 0.247716 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 N N C C C C C C C C C C C C C C -0.231198 -0.203724 -0.198926 -0.261264 -0.009851 -0.356448 0.161466 0.055642 0.058923 0.008596 0.011023 0.144564 0.212255 0.464173 -0.078361 -0.058693 -0.106408 -0.096836 0.328826 0.156241 0.00000 -1.62662286e-02 -1.83630659e+00 -1.59042491e-02 2.58803573e+02 -2.34544534e+00 1.66842327e+02 -1.56606283e+00 8.98562313e+00 1.16067996e+02 -3.6305 -0.0008 -0.0004 0.0004 4.4044 9.4586 28.4866 37.9202 55.2489 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.4468 37.8161 55.2455 80.0556 94.2174 121.3344 139.8287 159.6648 195.1280 209.9417 232.9155 247.1347 272.0371 285.7626 302.7315 345.2569 361.8268 364.9776 407.9565 413.3967 423.2851 455.7382 475.4621 502.6581 520.6587 563.3273 585.7323 624.2217 630.5156 659.1810 678.0911 711.6813 725.3336 730.3399 760.8891 802.3710 811.5954 815.6337 831.1861 865.3968 920.0983 921.1467 933.2356 951.8652 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1.4011 1.5292 2.8719 1.3258 1.8883 1.2967 1.3147 1.5164 1.3383 3.7647 6.7308 1.3778 3.5977 1.1767 1.3151 1.0908 1.1026 1.0499 1.0708 1.0782 1.1002 2.4464 7.4014 6.3487 11.1823 12.8037 1.0701 1.0694 1.0329 1.0601 1.0610 1.0901 1.0915 1.1041 1.1041 1.1038 1.0995 1.0887 1.0894 1.0954 1.0966 1.0754 0.0024 0.0032 0.0089 0.0199 0.0225 0.0380 0.0563 0.0725 0.0584 0.1199 0.0790 0.0591 0.0957 0.2585 0.2815 0.2331 0.3040 0.3034 0.5051 0.3355 0.6085 0.4180 0.4673 0.2625 0.4069 0.8462 0.9273 2.1614 1.6607 0.6253 2.7450 1.2040 1.4021 1.5706 1.9036 0.5284 1.4038 0.5791 0.6948 1.3189 1.1352 2.3983 0.7299 1.8068 0.7517 2.0796 5.0549 1.5908 0.9998 1.7321 1.2149 3.9215 0.9193 2.1518 1.0745 2.0563 1.0624 1.9978 2.5636 0.9172 1.1656 1.3680 2.5879 1.2790 1.8981 1.3105 1.3311 1.5784 1.3944 4.0047 7.5629 1.5797 4.3282 1.4336 1.6139 1.3424 1.3858 1.3335 1.3648 1.3772 1.4232 3.2608 10.9566 9.8832 17.6570 22.4002 5.3392 5.3545 5.3391 5.6545 5.6672 5.9419 5.9640 6.0542 6.1604 6.1734 6.3379 6.4151 6.4336 6.5610 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