Gaussian 09 GINC-KIMIK2063 CBGUSER 000213512 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.12040000000002 0 1 AuxInfo=1/0/N:12,8,10,9,11,7,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3335.inp" -scrdir="/scratch/" chk=000213512.chk nprocshared=4 mem=3GB #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 000213512 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 3 27 28 4 29 30 7 8 9 7 10 11 8 10 12 13 9 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4928 1.0143 1.0143 1.4929 1.0144 1.0144 1.5568 1.5496 1.5495 1.5568 1.5496 1.5496 1.5422 1.5422 1.5435 1.1134 1.5422 1.5422 1.5435 1.1134 1.1009 1.1009 1.106 1.1027 1.1027 1.106 1.1027 1.106 1.106 1.1027 1.104 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 27 4 4 29 1 1 1 7 7 8 2 2 2 7 7 10 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 15 3 3 3 5 5 17 3 3 3 6 6 19 4 4 4 5 5 21 4 4 4 6 6 23 5 5 5 6 6 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 28 28 29 30 30 7 8 9 8 9 9 7 10 11 10 11 11 10 12 13 12 13 13 11 12 14 12 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 6 25 26 25 26 26 111.9098 111.9092 107.4614 111.912 111.912 107.4606 112.069 108.319 108.3252 109.1746 109.1741 109.7538 112.0682 108.3234 108.323 109.1743 109.1747 109.7521 109.6372 109.6288 109.2534 109.6291 109.2544 109.4229 109.6367 109.6288 109.253 109.6298 109.254 109.4236 109.2398 110.2442 110.2443 110.2458 110.2453 106.5976 109.4264 109.5536 110.8634 110.5889 110.4328 105.9324 109.4268 110.8658 109.5551 110.4301 110.5873 105.9324 109.4261 110.8643 109.5551 110.4308 110.5882 105.9331 109.426 109.5551 110.8639 110.5884 110.4303 105.9339 109.5324 110.2394 110.2387 110.2398 110.2389 106.3119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 27 27 27 28 28 28 29 29 29 30 30 30 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 9 9 9 12 12 12 14 14 14 9 9 9 11 11 11 14 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 7 8 9 7 8 9 7 10 11 7 10 11 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 3 15 16 3 15 16 3 15 16 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 3 17 18 3 17 18 3 17 18 4 21 22 4 21 22 4 21 22 6 25 26 6 25 26 6 25 26 3 19 20 3 19 20 3 19 20 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 26 60.4156 -179.0826 -60.0898 -60.272 60.2298 179.2226 60.3414 -60.1625 -179.1545 -60.3487 179.1474 60.1554 179.9962 -58.7139 58.7068 59.9922 -178.7178 -61.2972 -59.9923 61.2976 178.7182 177.4656 56.0683 -60.4902 -60.2476 178.3552 61.7967 59.3794 -62.0179 -178.5764 -177.4612 60.4961 -56.0647 60.2483 -61.7943 -178.3551 -59.3789 178.5784 62.0177 179.9997 58.7107 -58.7115 -59.9916 178.7194 61.2973 59.9912 -61.2978 -178.72 -177.4648 60.4931 -56.0676 60.2468 -61.7953 -178.356 -59.3796 178.5782 62.0176 177.465 56.0676 -60.4938 -60.2466 178.356 61.7945 59.3797 -62.0178 -178.5792 60.6748 -178.5554 -61.6274 -59.7189 61.051 177.979 -179.6226 -58.8527 58.0753 -60.6742 61.6277 178.5548 59.7193 -177.9788 -61.0517 179.6238 -58.0744 58.8528 60.1995 -178.3318 -61.2676 -60.1991 61.2695 178.3338 179.9995 -58.5318 58.5324 -60.6758 61.6279 178.5532 59.7184 -177.9779 -61.0526 179.6226 -58.0737 58.8516 60.6737 -178.5552 -61.6272 -59.7199 61.0512 177.9793 -179.6253 -58.8542 58.0738 -60.1987 178.3328 61.2683 60.1997 -61.2688 -178.3333 -179.9986 58.5329 -58.5316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5774 LenP2D= 20718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.30D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00463 0.00464 0.00900 0.00909 0.00915 0.01047 0.01061 0.01076 0.02043 0.02762 0.02856 0.03173 0.03944 0.04232 0.04323 0.04357 0.04419 0.04505 0.04600 0.04724 0.04806 0.04871 0.04889 0.04969 0.05242 0.05315 0.05370 0.06149 0.06279 0.06499 0.07180 0.07482 0.07716 0.07856 0.07857 0.07857 0.07867 0.08106 0.08121 0.08193 0.08728 0.08770 0.09241 0.09334 0.09599 0.09716 0.14827 0.15015 0.15688 0.16000 0.16000 0.16000 0.24241 0.24481 0.24595 0.24601 0.24694 0.25302 0.25771 0.25893 0.27650 0.27881 0.27998 0.28869 0.31703 0.32247 0.33029 0.33030 0.33030 0.33031 0.33095 0.33140 0.33245 0.33252 0.33389 0.33389 0.33389 0.33541 0.33584 0.35048 0.44586 0.45249 0.45251 0.45253 RFO step: Lambda=-1.98804553D-06. 1 2 3 0.00138232 0.00000525 0.00000000 0.00000823 0.00000673 0.00000673 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.80424 1.94509 1.94509 2.80427 1.94510 1.94510 2.95377 2.93367 2.93376 2.95374 2.93368 2.93374 2.93312 2.93315 2.93484 2.09259 2.93310 2.93313 2.93477 2.09259 2.10081 2.10082 2.09084 2.09923 2.09924 2.09084 2.09922 2.09085 2.09084 2.09923 2.09454 2.09454 1.96505 1.96510 1.92958 1.96506 1.96504 1.92953 1.98277 1.89952 1.89944 1.88962 1.88953 1.90168 1.98271 1.89951 1.89944 1.88959 1.88954 1.90177 1.92303 1.90579 1.90775 1.90572 1.90774 1.91378 1.92300 1.90581 1.90773 1.90574 1.90775 1.91378 1.95289 1.90931 1.90935 1.90931 1.90929 1.87191 1.92422 1.89863 1.91151 1.93427 1.92036 1.87399 1.92422 1.91146 1.89863 1.92035 1.93432 1.87400 1.92419 1.91149 1.89865 1.92037 1.93426 1.87401 1.92418 1.89868 1.91145 1.93430 1.92036 1.87402 1.90917 1.92009 1.92008 1.92005 1.92008 1.87420 1.09791 -3.07874 -1.00845 -1.09781 1.00872 3.07902 1.09767 -1.00878 -3.07917 -1.09793 3.07880 1.00841 -3.14157 -1.02286 1.02291 1.02953 -3.13495 -1.08918 -1.02964 1.08907 3.13484 3.10188 0.97750 -1.06588 -1.01841 3.14040 1.09703 1.03298 -1.09139 -3.13477 -3.10190 1.06589 -0.97747 1.01849 -1.09691 -3.14026 -1.03296 3.13483 1.09147 3.14159 1.02288 -1.02286 -1.02957 3.13490 1.08916 1.02969 -1.08902 -3.13476 -3.10188 1.06588 -0.97752 1.01850 -1.09692 -3.14033 -1.03294 3.13482 1.09142 3.10190 0.97748 -1.06592 -1.01855 3.14021 1.09682 1.03292 -1.09150 -3.13490 1.04482 -3.13525 -1.06532 -1.04814 1.05497 3.12490 3.14151 -1.03857 1.03136 -1.04487 1.06525 3.13521 1.04813 -3.12493 -1.05497 -3.14156 -1.03144 1.03852 1.05171 -3.12055 -1.05926 -1.05188 1.05904 3.12033 3.14153 -1.03073 1.03056 -1.04489 1.06519 3.13516 1.04810 -3.12500 -1.05504 -3.14155 -1.03147 1.03850 1.04491 -3.13511 -1.06514 -1.04812 1.05504 3.12502 3.14155 -1.03847 1.03151 -1.05170 3.12053 1.05927 1.05189 -1.05906 -3.12032 -3.14150 1.03073 -1.03053 -0.00008 -0.00021 -0.00021 -0.00008 -0.00021 -0.00021 0.00004 -0.00006 -0.00006 0.00004 -0.00006 -0.00006 -0.00001 -0.00001 -0.00009 0.00015 -0.00001 -0.00001 -0.00009 0.00015 -0.00011 -0.00011 0.00002 -0.00010 -0.00010 0.00002 -0.00010 0.00002 0.00002 -0.00010 -0.00004 -0.00004 0.00017 0.00017 -0.00008 0.00017 0.00017 -0.00007 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00000 0.00000 -0.00002 0.00003 0.00003 -0.00004 0.00000 -0.00002 0.00000 0.00003 0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00009 0.00008 0.00009 -0.00009 -0.00009 -0.00008 0.00009 0.00009 0.00008 -0.00009 -0.00008 -0.00009 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00004 0.00001 -0.00002 0.00004 -0.00002 -0.00004 0.00002 0.00000 -0.00004 0.00003 -0.00001 -0.00004 0.00002 0.00002 -0.00002 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00003 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0.00012 0.00012 0.00000 -0.00019 -0.00012 0.00053 0.00025 0.00041 -0.00090 -0.00019 0.00053 -0.00012 0.00041 0.00025 -0.00090 -0.00019 0.00054 -0.00012 0.00041 0.00026 -0.00090 -0.00019 -0.00012 0.00053 0.00025 0.00041 -0.00090 0.00035 0.00010 0.00010 0.00010 0.00010 -0.00077 0.00239 0.00207 0.00270 -0.00243 -0.00276 -0.00212 0.00242 0.00274 0.00211 -0.00240 -0.00208 -0.00271 0.00000 -0.00008 0.00006 0.00038 0.00030 0.00044 -0.00036 -0.00044 -0.00030 -0.00004 -0.00016 0.00069 -0.00052 -0.00064 0.00021 -0.00020 -0.00032 0.00053 0.00004 -0.00069 0.00016 0.00052 -0.00022 0.00063 0.00020 -0.00054 0.00032 0.00000 0.00007 -0.00007 -0.00038 -0.00030 -0.00044 0.00036 0.00044 0.00030 0.00004 -0.00069 0.00016 0.00052 -0.00021 0.00064 0.00020 -0.00053 0.00032 -0.00005 -0.00016 0.00069 -0.00052 -0.00063 0.00021 -0.00020 -0.00032 0.00053 0.00042 0.00032 -0.00038 0.00050 0.00040 -0.00030 0.00009 -0.00002 -0.00071 -0.00042 0.00039 -0.00031 -0.00050 0.00031 -0.00039 -0.00009 0.00072 0.00002 -0.00009 0.00032 -0.00050 0.00009 0.00051 -0.00031 0.00000 0.00042 -0.00040 -0.00042 0.00038 -0.00031 -0.00050 0.00030 -0.00039 -0.00009 0.00072 0.00002 0.00042 0.00031 -0.00038 0.00051 0.00040 -0.00030 0.00009 -0.00002 -0.00072 0.00009 -0.00032 0.00050 -0.00009 -0.00051 0.00031 0.00000 -0.00041 0.00041 -0.00190 -0.00099 -0.00099 -0.00190 -0.00099 -0.00099 0.00036 0.00025 0.00026 0.00037 0.00026 0.00026 -0.00032 -0.00032 -0.00015 0.00049 -0.00032 -0.00032 -0.00015 0.00049 -0.00024 -0.00024 0.00001 -0.00025 -0.00026 0.00001 -0.00026 0.00001 0.00001 -0.00026 -0.00017 -0.00017 0.00363 0.00362 0.00264 0.00362 0.00362 0.00263 0.00021 0.00041 0.00042 -0.00046 -0.00046 -0.00015 0.00021 0.00041 0.00042 -0.00047 -0.00046 -0.00014 0.00040 0.00009 -0.00012 0.00008 -0.00012 -0.00033 0.00040 0.00008 -0.00012 0.00009 -0.00012 -0.00033 0.00084 -0.00006 -0.00005 -0.00006 -0.00005 -0.00069 0.00008 -0.00015 -0.00003 0.00018 0.00040 -0.00050 0.00008 -0.00003 -0.00017 0.00041 0.00019 -0.00050 0.00008 -0.00003 -0.00016 0.00040 0.00019 -0.00050 0.00008 -0.00016 -0.00003 0.00019 0.00040 -0.00050 -0.00025 0.00012 0.00012 0.00012 0.00012 -0.00023 0.00462 0.00447 0.00477 -0.00492 -0.00508 -0.00478 0.00476 0.00492 0.00461 -0.00477 -0.00461 -0.00492 0.00000 0.00044 -0.00045 -0.00033 0.00011 -0.00078 0.00035 0.00079 -0.00010 0.00029 0.00011 0.00082 0.00052 0.00034 0.00104 -0.00037 -0.00055 0.00016 -0.00029 -0.00083 -0.00011 -0.00052 -0.00106 -0.00034 0.00037 -0.00017 0.00055 0.00000 -0.00045 0.00045 0.00033 -0.00011 0.00079 -0.00034 -0.00079 0.00011 -0.00029 -0.00082 -0.00011 -0.00052 -0.00105 -0.00034 0.00037 -0.00016 0.00055 0.00029 0.00011 0.00082 0.00052 0.00034 0.00105 -0.00037 -0.00055 0.00016 0.00027 0.00025 0.00000 -0.00013 -0.00015 -0.00040 0.00029 0.00027 0.00002 -0.00028 0.00000 -0.00025 0.00013 0.00041 0.00015 -0.00030 -0.00002 -0.00027 0.00029 0.00037 0.00023 -0.00030 -0.00022 -0.00036 0.00000 0.00007 -0.00006 -0.00027 0.00001 -0.00024 0.00013 0.00041 0.00016 -0.00029 -0.00001 -0.00026 0.00027 0.00025 0.00000 -0.00013 -0.00015 -0.00040 0.00030 0.00027 0.00002 -0.00029 -0.00036 -0.00023 0.00030 0.00023 0.00036 0.00000 -0.00007 0.00006 2.80234 1.94410 1.94410 2.80238 1.94411 1.94411 2.95413 2.93393 2.93402 2.95411 2.93394 2.93400 2.93280 2.93283 2.93469 2.09308 2.93278 2.93281 2.93462 2.09308 2.10057 2.10058 2.09085 2.09897 2.09898 2.09085 2.09897 2.09085 2.09085 2.09898 2.09437 2.09437 1.96868 1.96872 1.93222 1.96867 1.96865 1.93217 1.98298 1.89993 1.89987 1.88916 1.88907 1.90154 1.98292 1.89992 1.89986 1.88913 1.88908 1.90163 1.92342 1.90588 1.90763 1.90580 1.90762 1.91345 1.92340 1.90589 1.90761 1.90583 1.90763 1.91345 1.95373 1.90926 1.90929 1.90926 1.90924 1.87122 1.92430 1.89848 1.91148 1.93446 1.92075 1.87349 1.92431 1.91143 1.89846 1.92076 1.93452 1.87349 1.92428 1.91146 1.89849 1.92077 1.93445 1.87351 1.92426 1.89852 1.91142 1.93449 1.92076 1.87352 1.90892 1.92021 1.92020 1.92017 1.92020 1.87397 1.10253 -3.07428 -1.00368 -1.10273 1.00364 3.07424 1.10244 -1.00386 -3.07456 -1.10270 3.07419 1.00349 -3.14157 -1.02242 1.02246 1.02919 -3.13484 -1.08996 -1.02929 1.08986 3.13473 3.10217 0.97761 -1.06506 -1.01789 3.14074 1.09807 1.03261 -1.09194 -3.13461 -3.10219 1.06506 -0.97757 1.01796 -1.09797 -3.14060 -1.03260 3.13465 1.09202 3.14159 1.02244 -1.02241 -1.02924 3.13479 1.08995 1.02935 -1.08981 -3.13465 -3.10217 1.06506 -0.97763 1.01798 -1.09797 -3.14066 -1.03257 3.13466 1.09197 3.10218 0.97759 -1.06510 -1.01803 3.14055 1.09787 1.03255 -1.09205 -3.13474 1.04510 -3.13500 -1.06532 -1.04827 1.05482 3.12450 -3.14138 -1.03830 1.03138 -1.04515 1.06525 3.13496 1.04826 -3.12452 -1.05482 3.14133 -1.03145 1.03825 1.05200 -3.12018 -1.05903 -1.05218 1.05882 3.11997 3.14153 -1.03066 1.03050 -1.04516 1.06520 3.13492 1.04823 -3.12459 -1.05487 3.14134 -1.03148 1.03824 1.04518 -3.13487 -1.06514 -1.04825 1.05489 3.12461 -3.14133 -1.03820 1.03153 -1.05199 3.12017 1.05905 1.05219 -1.05884 -3.11996 -3.14150 1.03066 -1.03047 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000053 0.009104 0.001381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.644999e-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 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 3 27 28 4 29 30 7 8 9 7 10 11 8 10 12 13 9 11 12 14 15 16 17 18 19 20 21 22 23 24 25 26 1.4839 1.0293 1.0293 1.484 1.0293 1.0293 1.5631 1.5524 1.5525 1.5631 1.5524 1.5525 1.5521 1.5522 1.5531 1.1074 1.5521 1.5521 1.553 1.1074 1.1117 1.1117 1.1064 1.1109 1.1109 1.1064 1.1109 1.1064 1.1064 1.1109 1.1084 1.1084 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 27 4 4 29 1 1 1 7 7 8 2 2 2 7 7 10 8 8 8 10 10 12 9 9 9 11 11 12 3 3 3 4 4 15 3 3 3 5 5 17 3 3 3 6 6 19 4 4 4 5 5 21 4 4 4 6 6 23 5 5 5 6 6 25 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 27 28 28 29 30 30 7 8 9 8 9 9 7 10 11 10 11 11 10 12 13 12 13 13 11 12 14 12 14 14 4 15 16 15 16 16 5 17 18 17 18 18 6 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 6 25 26 25 26 26 112.5892 112.592 110.5569 112.5894 112.5884 110.5541 113.6042 108.8343 108.83 108.2672 108.2619 108.9583 113.6008 108.8338 108.8301 108.2657 108.2626 108.9633 110.1813 109.1938 109.3059 109.1894 109.3057 109.6516 110.1798 109.1949 109.3046 109.191 109.306 109.6514 111.8923 109.3956 109.3974 109.3956 109.3944 107.2525 110.2499 108.7835 109.5213 110.8258 110.0284 107.3719 110.2499 109.5184 108.7834 110.0282 110.8284 107.3723 110.2482 109.5204 108.7849 110.0293 110.8249 107.3731 110.2476 108.7864 109.5178 110.8274 110.0284 107.3733 109.3873 110.013 110.0127 110.0105 110.0126 107.3835 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 27 27 27 28 28 28 29 29 29 30 30 30 1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9 1 1 1 7 7 7 8 8 8 2 2 2 10 10 10 11 11 11 2 2 2 7 7 7 11 11 11 2 2 2 7 7 7 10 10 10 10 10 10 12 12 12 13 13 13 8 8 8 12 12 12 13 13 13 8 8 8 10 10 10 13 13 13 11 11 11 12 12 12 14 14 14 9 9 9 12 12 12 14 14 14 9 9 9 11 11 11 14 14 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 7 8 9 7 8 9 7 10 11 7 10 11 4 15 16 4 15 16 4 15 16 5 17 18 5 17 18 5 17 18 6 19 20 6 19 20 6 19 20 3 15 16 3 15 16 3 15 16 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 3 17 18 3 17 18 3 17 18 4 21 22 4 21 22 4 21 22 6 25 26 6 25 26 6 25 26 3 19 20 3 19 20 3 19 20 4 23 24 4 23 24 4 23 24 5 25 26 5 25 26 5 25 62.9056 -176.3991 -57.7798 -62.8998 57.7955 176.4148 62.8921 -57.7986 -176.4237 -62.9068 176.4025 57.7774 -179.9986 -58.6055 58.6084 58.9875 -179.6194 -62.4054 -58.994 62.3991 179.613 177.7244 56.0064 -61.0703 -58.3503 179.9317 62.855 59.1856 -62.5323 -179.609 -177.7258 61.0709 -56.0046 58.355 -62.8483 -179.9238 -59.1844 179.6123 62.5368 179.9999 58.6068 -58.6054 -58.9902 179.6167 62.4045 58.9969 -62.3962 -179.6084 -177.7245 61.0707 -56.0078 58.3557 -62.8491 -179.9276 -59.1831 179.6121 62.5336 177.7258 56.0054 -61.0726 -58.3587 179.921 62.843 59.1821 -62.5383 -179.6163 59.8641 -179.6368 -61.0385 -60.0538 60.4453 179.0437 -180.0048 -59.5057 59.0926 -59.8667 61.0343 179.6341 60.0537 -179.0453 -60.4454 180.002 -59.097 59.5029 60.2585 -178.7943 -60.6913 -60.2685 60.6787 178.7817 179.9964 -59.0563 59.0467 -59.8679 61.031 179.6314 60.0517 -179.0495 -60.4491 180.0024 -59.0987 59.5016 59.8689 -179.6289 -61.0278 -60.0529 60.4493 179.0503 -180.0022 -59.5 59.1011 -60.2579 178.7933 60.6919 60.2689 -60.6799 -178.7813 -179.9949 59.0564 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,7,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.055324 0.000000 1.492819 3.881043 0.000000 3.881002 1.492866 2.538662 0.000000 3.827684 3.827798 2.523697 2.523725 0.000000 3.827748 3.827778 2.523695 2.523709 2.521455 0.000000 2.529564 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1.552129 2.524717 2.527100 0.000000 4.367626 2.469739 3.000582 1.552439 1.552156 2.968999 2.524733 2.545704 3.587041 0.000000 4.367600 2.469709 3.000605 1.552470 2.969017 1.552146 2.524709 3.587061 2.545664 2.527177 0.000000 4.314707 4.314614 2.983298 2.983195 1.553051 1.553016 3.562777 2.531029 2.531010 2.530975 2.530962 0.000000 4.646361 4.646382 3.505367 3.505364 1.107351 3.499640 3.952620 2.184456 3.969852 2.184468 3.969905 2.189729 0.000000 4.646313 4.646349 3.505392 3.505380 3.499646 1.107351 3.952585 3.969841 2.184431 3.969896 2.184463 2.189695 4.348022 0.000000 2.801061 2.801008 2.198448 2.198435 3.965928 3.345218 1.111700 3.495049 2.773244 3.495026 2.773215 4.315868 5.010345 4.161620 0.000000 2.801115 2.800982 2.198477 2.198425 3.345340 3.965951 1.111706 2.773405 3.495049 2.773312 3.495014 4.315958 4.161771 5.010350 1.790209 0.000000 2.669481 5.424478 2.177239 4.008784 2.203277 3.362565 3.487615 1.106426 2.767151 3.515724 4.335129 2.785097 2.531462 4.180467 4.340759 3.779654 0.000000 2.723801 4.541834 2.190114 3.392379 2.196405 3.980617 2.776086 1.110864 3.495961 2.798321 4.338046 3.502974 2.518921 5.024927 3.786666 2.560348 1.786657 0.000000 2.723724 4.541661 2.190122 3.392278 3.980584 2.196398 2.775924 3.495932 1.110869 4.337956 2.798214 3.502953 5.024912 2.518931 2.560041 3.786517 3.776272 4.347914 0.000000 2.669424 5.424457 2.177280 4.008801 3.362646 2.203302 3.487585 2.767201 1.106427 4.335177 3.515712 2.785161 4.180574 2.531447 3.779480 4.340796 2.545639 3.776312 1.786666 0.000000 4.541745 2.723797 3.392301 2.190107 2.196429 3.980619 2.775988 2.798302 4.337973 1.110861 3.496005 3.502941 2.518973 5.024953 3.786573 2.560172 3.811496 2.591241 5.061446 5.059238 0.000000 5.424478 2.669519 4.008804 2.177264 2.203283 3.362642 3.487601 3.515716 4.335146 1.106429 2.767280 2.785017 2.531444 4.180587 4.340761 3.779552 4.374470 3.811489 5.059200 5.061314 1.786671 0.000000 5.424480 2.669482 4.008852 2.177309 3.362744 2.203303 3.487596 4.335231 3.515700 2.767350 1.106426 2.785084 4.180685 2.531456 3.779456 4.340778 5.061328 5.059350 3.811388 4.374500 3.776454 2.545865 0.000000 4.541609 2.723735 3.392253 2.190105 3.980604 2.196412 2.775865 4.337928 2.798194 3.495983 1.110867 3.502918 5.024940 2.518984 2.559953 3.786432 5.059128 5.061474 2.591040 3.811393 4.347916 3.776401 1.786674 0.000000 5.382168 4.456483 3.996174 3.367733 2.195153 2.195090 4.312518 3.500362 3.500322 2.775674 2.775638 1.108382 2.523341 2.523268 5.039472 5.039566 3.797270 4.358079 4.358024 3.797312 3.789914 2.569786 2.569835 3.789891 0.000000 4.456784 5.382129 3.368009 3.996145 2.195151 2.195119 4.312662 2.775849 2.775838 3.500325 3.500308 1.108383 2.523276 2.523229 5.039628 5.039730 2.570013 3.790043 3.790057 2.570090 4.358076 3.797144 3.797202 4.358041 1.786364 0.000000 1.029296 5.299841 2.105932 4.262443 4.635470 4.147068 2.826779 3.393505 2.690624 5.001423 4.553856 4.921086 5.528627 4.817436 2.656720 3.176109 3.617966 3.692846 2.505837 2.963384 5.232246 6.023717 5.654831 4.474113 5.958908 5.102740 0.000000 1.029298 5.299850 2.105965 4.262471 4.147252 4.635524 2.826774 2.690839 3.393524 4.553997 5.001433 4.921236 4.817684 5.528646 3.176011 2.656768 2.963687 2.506120 3.692731 3.618004 4.474372 5.654965 6.023777 5.232094 5.959065 5.102913 1.692020 0.000000 5.299741 1.029300 4.262365 2.105955 4.147249 4.635495 2.826628 4.553961 5.001346 2.690838 3.393520 4.921140 4.817704 5.528653 3.175848 2.656505 5.654924 4.474406 5.232062 6.023671 2.506101 2.963739 3.618095 3.692698 5.102642 5.959022 5.565721 5.302312 0.000000 5.299826 1.029302 4.262420 2.105944 4.635479 4.147062 2.826724 5.001425 4.553840 3.393519 2.690610 4.920995 5.528643 4.817462 2.656645 3.175978 6.023694 5.232328 4.474158 5.654812 3.692831 3.618022 2.963402 2.505823 5.102442 5.958883 5.302391 5.565825 1.691998 0.000000 1.3120945 0.9895059 0.8619635 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5772 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.34D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.372848882737 -500.437096496476 -0.064247613740 -500.685402389895 -0.248305893418 -500.686329427197 -0.000927037302 -500.688503054416 -0.002173627220 -500.688531969694 -0.000028915278 -500.688542886009 -0.000010916315 -500.687431495166 0.001111390843 -500.687432475187 -0.000000980021 -500.687432488197 -0.000000013010 -500.687432552963 -0.000000064765 -500.687432554464 -0.000000001501 -500.687432554957 -0.000000000493 -500.687432554946 0.000000000011 -500.687432555 14 4.982797573299e+02 -2.780437063394e+03 9.730969798922e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06614815e-03 -6.17939419e-01 2.34386818e-03 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 7 7 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 0.001560477 0.010969048 -0.000016922 -0.001529264 0.010969756 -0.000026082 -0.013564902 -0.009716978 0.000002770 0.013536861 -0.009747560 -0.000013514 -0.000010634 0.005360094 -0.009954454 0.000007295 0.005405091 0.009908344 0.000022689 0.014080715 -0.000019916 -0.002756149 0.003971510 0.003700576 -0.002771566 0.003977221 -0.003691061 0.002789902 0.003948245 0.003693354 0.002788442 0.003940097 -0.003716093 0.000012568 0.002466146 -0.000000950 0.000002070 -0.001706110 0.002491085 -0.000006987 -0.001718389 -0.002480910 0.000005719 -0.001930659 0.006176485 -0.000005650 -0.001962405 -0.006165633 -0.000775351 -0.000080844 0.002485786 0.001421207 -0.004641741 -0.002554412 0.001429158 -0.004638201 0.002573629 -0.000781536 -0.000092831 -0.002481587 -0.001442244 -0.004636225 -0.002549338 0.000779655 -0.000082240 0.002484460 0.000772381 -0.000097617 -0.002484013 -0.001436293 -0.004629971 0.002578770 0.003128810 0.000594281 -0.000001547 -0.003127491 0.000609120 0.000003372 -0.001359641 -0.005109155 0.014530598 -0.001380987 -0.005202878 -0.014497702 0.001327002 -0.005185214 -0.014487053 0.001364459 -0.005112306 0.014511958 0.014530598 0.005411140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -500.690782764747 -500.690809879515 -0.000027114769 -500.690810192176 -0.000000312661 -500.690815659031 -0.000005466855 -500.690815691555 -0.000000032525 -500.690815702460 -0.000000010905 -500.690815702560 -0.000000000100 -500.690815702579 -0.000000000019 -500.690815702584 -0.000000000005 -500.690815703 9 4.979977102751e+02 -2.774050750505e+03 9.701220258459e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O 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 -13.963891 -13.963888 -9.924910 -9.924901 -9.892591 -9.892586 -9.880369 -9.879557 -9.879547 -9.879544 -9.879537 -9.879163 -0.815092 -0.794334 -0.749376 -0.686916 -0.665548 -0.657968 -0.595501 -0.593022 -0.523175 -0.516070 -0.501170 -0.455997 -0.426681 -0.417588 -0.410816 -0.393391 -0.393169 -0.390570 -0.377552 -0.350036 -0.345993 -0.341546 -0.339267 -0.335695 -0.285567 -0.280890 -0.280860 -0.275260 -0.275229 -0.258594 -0.246418 -0.236023 -0.185360 -0.158579 0.066553 0.067292 0.080565 0.112610 0.118261 0.125383 0.127255 0.133564 0.134221 0.137714 0.144252 0.151317 0.154099 0.157043 0.174664 0.176652 0.186158 0.187764 0.200255 0.200692 0.201317 0.211737 0.223108 0.227380 0.233191 0.242083 0.245055 0.248962 0.253128 0.269943 0.272818 0.274801 0.285731 0.291891 0.324558 0.351466 0.364828 0.369645 0.375850 0.397875 0.400559 0.410803 0.413610 0.448544 0.464115 0.467271 0.484395 0.485675 0.497985 0.506447 0.516316 0.517087 0.519325 0.528621 0.541046 0.555329 0.566916 0.577105 0.670728 0.697334 0.721366 0.726287 0.736236 0.758130 0.767897 0.783873 0.834338 0.845215 0.851169 0.857017 0.943390 0.944317 0.947814 0.989088 0.994354 0.996446 1.002415 1.060395 1.070501 1.082082 1.094182 1.122904 1.153848 1.176376 1.188126 1.191855 1.208995 1.217283 1.228580 1.251596 1.259936 1.403130 1.411639 1.453535 1.471625 1.517791 1.551597 1.560916 22.461555 22.601991 22.607416 22.609452 22.680769 22.693053 22.703370 22.703765 22.705876 22.706540 31.531503 31.554798 22.048194 22.048516 15.960463 15.961398 15.958654 15.959241 15.957417 15.955344 15.956411 15.956691 15.957408 15.955825 1.515295 1.749403 1.505422 1.386905 1.520916 1.547260 1.408831 1.416540 1.275453 1.360915 1.474844 0.982537 1.253237 1.302253 1.471404 0.994079 1.006000 1.005322 1.259366 1.294878 1.142819 1.202317 1.190325 1.110311 1.207392 1.322979 1.325461 1.277693 1.290000 1.400286 1.379951 1.338915 1.672584 1.731396 1.188589 1.108165 1.247055 1.121718 1.103521 1.255818 1.155830 1.173379 0.890262 1.279118 1.367208 1.310068 1.310652 1.257786 1.571008 1.450135 1.368441 1.307220 1.362717 1.368096 1.318667 1.145879 1.593778 1.851072 1.457863 1.388726 1.690313 1.595920 1.290365 1.593805 1.481146 1.556925 1.001951 1.021335 1.209606 1.492070 1.624788 2.271875 2.347191 2.357158 1.656818 1.726714 1.926025 2.347498 2.900035 2.181630 2.078053 2.141910 2.358351 2.098519 2.391498 2.243358 2.325798 2.289458 2.258066 1.974114 2.001390 2.172266 2.218873 1.587263 1.926584 1.466153 2.470135 1.918931 2.340119 1.603238 2.318947 2.758742 2.497271 2.228920 3.061809 3.094420 2.987855 3.170119 3.106612 2.634558 2.762956 3.150499 3.165408 2.970586 2.991979 2.913639 2.777531 2.792050 2.858809 2.877139 2.753837 2.785270 2.808252 2.744042 2.859829 2.913662 2.913167 3.296328 3.227690 3.035982 3.731472 3.532140 57.427053 57.417920 57.418093 57.419241 57.362859 57.384740 57.386083 57.406359 57.384543 57.393462 80.070381 80.072164 4.979977102751D+02 PT658.800S 2017-11-17T00:29:53.000+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 N N 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15937 0.83098 0.83308 0.83074 1.07307 1.04563 0.94147 0.41623 0.34690 0.12599 1.15937 0.83098 0.83309 0.83076 1.07412 1.04455 0.94146 0.41753 0.34559 0.12599 1.17443 0.81402 0.72880 0.48411 0.80713 0.84239 0.88303 -0.08446 -0.02610 0.05416 1.17443 0.81402 0.72880 0.48411 0.80740 0.84213 0.88303 -0.08437 -0.02620 0.05417 1.17433 0.81414 0.71907 0.59023 0.85018 0.86997 0.89126 0.01306 0.05616 0.10361 1.17433 0.81414 0.71907 0.59021 0.85018 0.87023 0.89100 0.01305 0.05678 0.10300 1.17436 0.81402 0.72134 0.65197 0.86742 0.87215 0.90390 0.10129 0.20528 0.23535 1.17430 0.81412 0.72142 0.65359 0.89415 0.88716 0.87694 0.17308 0.16430 0.15123 1.17430 0.81412 0.72141 0.65360 0.89418 0.88695 0.87710 0.17310 0.16376 0.15179 1.17430 0.81412 0.72141 0.65359 0.89433 0.88701 0.87691 0.17350 0.16388 0.15125 1.17430 0.81412 0.72141 0.65360 0.89430 0.88680 0.87713 0.17355 0.16334 0.15178 1.17430 0.81420 0.72070 0.65195 0.91881 0.88097 0.85487 0.21407 0.16003 0.05618 0.51876 0.28649 0.51876 0.28649 0.51346 0.29968 0.51346 0.29967 0.51279 0.26311 0.51454 0.30532 0.51454 0.30534 0.51279 0.26309 0.51454 0.30532 0.51279 0.26310 0.51279 0.26308 0.51454 0.30534 0.51471 0.29089 0.51471 0.29087 0.50289 0.24928 0.50289 0.24929 0.50289 0.24930 0.50289 0.24929 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 N N 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 -0.603464 -0.603443 0.322496 0.322500 -0.082007 -0.082011 -0.547078 -0.510291 -0.510312 -0.510301 -0.510336 -0.446086 0.194748 0.194752 0.186859 0.186871 0.224104 0.180140 0.180125 0.224126 0.180140 0.224110 0.224133 0.180125 0.194400 0.194419 0.247827 0.247820 0.247813 0.247822 0.00000 -1.13668292e-03 -6.08461609e-01 1.67945231e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0029 -1.5466 0.0043 1.5466 -85.3480 -67.2565 -70.7890 0.0302 0.0184 -0.0087 -10.8835 7.2080 3.6755 0.0302 0.0184 -0.0087 -0.1806 -10.7504 0.1049 -0.0424 -4.6744 0.0395 -0.0529 -6.2478 0.0135 -0.0023 -1226.2874 -710.1838 -534.9256 0.8911 0.6031 -0.0281 0.3283 0.2551 0.1299 -232.9948 -247.2606 -194.6996 -0.0381 0.0477 0.0856 0 -500.6908157 1.8E-9 1.376E-4 -8.0915847,5.3589649,2.7326198,0.0224243,0.0136958,-0.0064587 C01 [X(C10H18N2)] -0.0011367 -0.6084616 0.0016795 @ 0.000400254 -0.000407382 0.000001099 -0.000401013 -0.000404399 0.000001196 -0.000316931 0.000125745 0.000000627 0.000317432 0.000124130 0.000000403 0.000000209 -0.000146459 0.000290399 -0.000000407 -0.000148564 -0.000289234 -0.000000409 -0.000044878 -0.000000868 0.000184595 -0.000036156 -0.000022525 0.000187149 -0.000034279 0.000023828 -0.000186389 -0.000034237 -0.000023492 -0.000185803 -0.000034631 0.000023224 -0.000000336 -0.000070009 0.000000285 -0.000000361 0.000112242 -0.000109037 0.000000811 0.000112320 0.000108541 0.000000233 0.000036921 -0.000107852 0.000000405 0.000037677 0.000107830 -0.000052008 -0.000046468 -0.000037559 -0.000084386 0.000072506 0.000068962 -0.000084487 0.000072365 -0.000069486 -0.000051669 -0.000047273 0.000038233 0.000084521 0.000072773 0.000068438 0.000051111 -0.000046915 -0.000038282 0.000051718 -0.000046626 0.000037517 0.000084883 0.000072156 -0.000069456 -0.000061391 0.000020633 -0.000000284 0.000061147 0.000019845 0.000000304 -0.000131810 0.000166387 -0.000157995 -0.000131492 0.000168406 0.000157683 0.000132356 0.000167488 0.000156138 0.000132069 0.000166682 -0.000158638 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,7,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000213512 EM64L-G09RevD.01 17-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:12,8,10,9,11,7,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18521.inp" -scrdir="/scratch/" chk=000213512-Freq.chk nprocshared=4 mem=3GB #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 000213512 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 14 14 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 14.0030740 14.0030740 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 2 2 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 (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| 0.000407 0.000138 0.011059 0.002643 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.777456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.2401871133 156 360 156 46 46 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 30 30 30 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 0 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,7,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.097469 0.000000 1.483938 3.924878 0.000000 3.924886 1.483958 2.590030 0.000000 3.844295 3.844310 2.546992 2.546986 0.000000 3.844275 3.844280 2.547025 2.546994 2.534779 0.000000 2.550056 2.550010 1.563069 1.563053 2.951212 2.951190 0.000000 2.469728 4.367642 1.552433 3.000587 1.552138 2.968967 2.524765 0.000000 2.469699 4.367589 1.552479 3.000570 2.968966 1.552130 2.524717 2.527101 0.000000 4.367626 2.469739 3.000581 1.552439 1.552155 2.968999 2.524733 2.545704 3.587041 0.000000 4.367601 2.469710 3.000605 1.552470 2.969016 1.552145 2.524709 3.587062 2.545665 2.527177 0.000000 4.314707 4.314614 2.983297 2.983195 1.553051 1.553016 3.562776 2.531029 2.531011 2.530974 2.530962 0.000000 4.646361 4.646382 3.505366 3.505364 1.107351 3.499640 3.952619 2.184455 3.969852 2.184468 3.969905 2.189729 0.000000 4.646313 4.646349 3.505393 3.505380 3.499646 1.107351 3.952585 3.969841 2.184431 3.969896 2.184462 2.189696 4.348022 0.000000 2.801061 2.801009 2.198449 2.198435 3.965928 3.345218 1.111700 3.495050 2.773243 3.495026 2.773215 4.315868 5.010345 4.161620 0.000000 2.801115 2.800982 2.198478 2.198425 3.345340 3.965952 1.111706 2.773405 3.495049 2.773312 3.495015 4.315958 4.161771 5.010350 1.790210 0.000000 2.669482 5.424478 2.177239 4.008785 2.203277 3.362565 3.487615 1.106426 2.767152 3.515724 4.335129 2.785097 2.531461 4.180468 4.340760 3.779654 0.000000 2.723801 4.541833 2.190114 3.392379 2.196404 3.980617 2.776086 1.110864 3.495961 2.798321 4.338046 3.502974 2.518921 5.024927 3.786666 2.560348 1.786658 0.000000 2.723724 4.541661 2.190122 3.392278 3.980584 2.196397 2.775924 3.495932 1.110868 4.337955 2.798214 3.502953 5.024911 2.518931 2.560041 3.786517 3.776271 4.347914 0.000000 2.669424 5.424457 2.177279 4.008802 3.362646 2.203302 3.487585 2.767201 1.106427 4.335177 3.515712 2.785162 4.180574 2.531447 3.779479 4.340796 2.545639 3.776312 1.786665 0.000000 4.541745 2.723796 3.392301 2.190107 2.196429 3.980619 2.775987 2.798302 4.337973 1.110861 3.496005 3.502941 2.518974 5.024953 3.786573 2.560171 3.811496 2.591241 5.061445 5.059238 0.000000 5.424478 2.669520 4.008803 2.177264 2.203282 3.362642 3.487600 3.515716 4.335146 1.106428 2.767280 2.785017 2.531444 4.180587 4.340761 3.779552 4.374470 3.811488 5.059200 5.061314 1.786670 0.000000 5.424480 2.669482 4.008853 2.177309 3.362744 2.203304 3.487596 4.335231 3.515700 2.767350 1.106426 2.785085 4.180685 2.531457 3.779456 4.340778 5.061328 5.059350 3.811388 4.374500 3.776454 2.545865 0.000000 4.541610 2.723735 3.392254 2.190105 3.980604 2.196412 2.775865 4.337928 2.798194 3.495983 1.110867 3.502918 5.024940 2.518984 2.559954 3.786433 5.059129 5.061474 2.591041 3.811393 4.347916 3.776401 1.786674 0.000000 5.382169 4.456483 3.996174 3.367733 2.195154 2.195091 4.312518 3.500362 3.500323 2.775674 2.775638 1.108382 2.523342 2.523268 5.039472 5.039567 3.797271 4.358080 4.358024 3.797313 3.789915 2.569786 2.569835 3.789891 0.000000 4.456785 5.382129 3.368009 3.996145 2.195151 2.195120 4.312662 2.775849 2.775839 3.500325 3.500308 1.108384 2.523276 2.523230 5.039628 5.039731 2.570013 3.790043 3.790057 2.570090 4.358076 3.797144 3.797202 4.358041 1.786365 0.000000 1.029296 5.299841 2.105932 4.262444 4.635470 4.147068 2.826780 3.393506 2.690624 5.001423 4.553857 4.921086 5.528627 4.817436 2.656720 3.176110 3.617966 3.692846 2.505837 2.963384 5.232247 6.023717 5.654831 4.474114 5.958909 5.102740 0.000000 1.029298 5.299849 2.105964 4.262471 4.147252 4.635524 2.826774 2.690839 3.393523 4.553997 5.001433 4.921235 4.817683 5.528646 3.176011 2.656768 2.963687 2.506120 3.692730 3.618003 4.474371 5.654964 6.023776 5.232095 5.959065 5.102912 1.692020 0.000000 5.299741 1.029299 4.262365 2.105954 4.147249 4.635495 2.826627 4.553961 5.001346 2.690837 3.393519 4.921139 4.817703 5.528653 3.175848 2.656505 5.654924 4.474406 5.232062 6.023670 2.506100 2.963738 3.618095 3.692697 5.102642 5.959022 5.565721 5.302312 0.000000 5.299826 1.029302 4.262420 2.105943 4.635478 4.147062 2.826723 5.001425 4.553839 3.393519 2.690610 4.920994 5.528642 4.817461 2.656645 3.175978 6.023694 5.232327 4.474158 5.654812 3.692830 3.618021 2.963401 2.505822 5.102441 5.958883 5.302392 5.565824 1.691998 0.000000 C10H18N2 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 0 148.12040000000002 AuxInfo=1/0/N:12,8,10,9,11,7,5,6,3,4,1,2/E:(2,3,4,5)(7,8)(9,10)(11,12)/rA:30NNCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;s3s4;s3s5;s3s6;s4s5;s4s6;s5s6;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s1;s1;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3120944 0.9895058 0.8619634 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= 5886 NPrTT= 29226 LenC2= 5772 LenP2D= 20686. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.34D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -500.383981081697 -500.445017466236 -0.061036384539 -500.689004296264 -0.243986830029 -500.689754229654 -0.000749933389 -500.691757869269 -0.002003639615 -500.691784705146 -0.000026835877 -500.691794754266 -0.000010049120 -500.690814866969 0.000979887297 -500.690815651996 -0.000000785028 -500.690815656679 -0.000000004682 -500.690815703207 -0.000000046528 -500.690815704257 -0.000000001050 -500.690815704527 -0.000000000270 -500.690815704538 -0.000000000010 -500.690815705 14 4.979977094135e+02 -2.774050732217e+03 9.701220199859e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931873. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.44D-15 1.08D-09 XBig12= 1.01D+02 2.91D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.44D-15 1.08D-09 XBig12= 7.67D+00 4.28D-01. 90 vectors produced by pass 2 Test12= 5.44D-15 1.08D-09 XBig12= 9.17D-03 1.52D-02. 90 vectors produced by pass 3 Test12= 5.44D-15 1.08D-09 XBig12= 1.64D-06 1.78D-04. 43 vectors produced by pass 4 Test12= 5.44D-15 1.08D-09 XBig12= 1.01D-10 1.40D-06. 3 vectors produced by pass 5 Test12= 5.44D-15 1.08D-09 XBig12= 7.96D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 406 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.346 0.000 110.112 0.000 -0.001 107.059 182.457 -0.001 176.773 -0.001 -0.002 182.436 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1506.700S 2017-11-17T00:36:29.000+01:00 -13.96389 -13.96389 -9.92491 -9.92490 -9.89259 -9.89259 -9.88037 -9.87956 -9.87955 -9.87954 -9.87954 -9.87916 -0.81509 -0.79433 -0.74938 -0.68692 -0.66555 -0.65797 -0.59550 -0.59302 -0.52318 -0.51607 -0.50117 -0.45600 -0.42668 -0.41759 -0.41082 -0.39339 -0.39317 -0.39057 -0.37755 -0.35004 -0.34599 -0.34155 -0.33927 -0.33569 -0.28557 -0.28089 -0.28086 -0.27526 -0.27523 -0.25859 -0.24642 -0.23602 -0.18536 -0.15858 0.06655 0.06729 0.08056 0.11261 0.11826 0.12538 0.12726 0.13356 0.13422 0.13771 0.14425 0.15132 0.15410 0.15704 0.17466 0.17665 0.18616 0.18776 0.20026 0.20069 0.20132 0.21174 0.22311 0.22738 0.23319 0.24208 0.24506 0.24896 0.25313 0.26994 0.27282 0.27480 0.28573 0.29189 0.32456 0.35147 0.36483 0.36965 0.37585 0.39788 0.40056 0.41080 0.41361 0.44854 0.46411 0.46727 0.48439 0.48567 0.49798 0.50645 0.51632 0.51709 0.51933 0.52862 0.54105 0.55533 0.56692 0.57711 0.67073 0.69733 0.72137 0.72629 0.73624 0.75813 0.76790 0.78387 0.83434 0.84522 0.85117 0.85702 0.94339 0.94432 0.94781 0.98909 0.99435 0.99645 1.00241 1.06039 1.07050 1.08208 1.09418 1.12290 1.15385 1.17638 1.18813 1.19185 1.20900 1.21728 1.22858 1.25160 1.25994 1.40313 1.41164 1.45353 1.47162 1.51779 1.55160 1.56092 22.46155 22.60199 22.60742 22.60945 22.68077 22.69305 22.70337 22.70377 22.70588 22.70654 31.53150 31.55480 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 N N 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 -0.603466 -0.603440 0.322501 0.322493 -0.082015 -0.082003 -0.547078 -0.510292 -0.510314 -0.510297 -0.510335 -0.446085 0.194748 0.194752 0.186860 0.186869 0.224106 0.180142 0.180123 0.224125 0.180141 0.224111 0.224131 0.180123 0.194401 0.194417 0.247827 0.247821 0.247813 0.247821 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.107818 -0.107806 0.322501 0.322493 0.112732 0.112749 -0.173349 -0.106044 -0.106066 -0.106045 -0.106081 -0.057267 0.00000 1.25780235e-04 6.08463936e-01 1.19121264e-04 1.15345608e+02 -2.17246485e-04 1.10111912e+02 -3.07593456e-04 -8.05310778e-04 1.07058665e+02 -20.6017 0.0004 0.0005 0.0006 12.5216 12.5467 223.2152 237.8714 251.4003 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 223.2146 237.8713 251.3944 260.0284 268.2239 277.9105 356.0854 388.7673 394.5651 403.5208 410.6502 416.1322 446.4454 450.0915 530.7416 542.1961 649.7343 657.4309 666.9596 697.3860 760.9683 793.9057 820.1054 868.6066 873.2150 876.9627 900.7763 932.0412 948.0600 949.6043 964.1479 988.4141 1021.6997 1028.1180 1038.2375 1072.1933 1073.5828 1096.1056 1118.0433 1118.0550 1119.7302 1144.8922 1168.3222 1177.2957 1242.8150 1264.6324 1269.6731 1269.8899 1288.5862 1302.4476 1312.0366 1315.4553 1318.3203 1325.9677 1345.7886 1349.8837 1356.8639 1375.1452 1446.7449 1447.9586 1458.7948 1463.2364 1464.9143 1485.4111 1630.9767 1632.3501 2937.1245 2955.6603 2957.7266 2959.9535 2963.3778 2969.2848 2996.5442 3000.1251 3008.7397 3026.6162 3032.4891 3037.9754 3040.1984 3043.2046 3397.4281 3397.9593 3523.1060 3523.3103 1.3007 1.3717 2.2990 3.2446 1.6407 1.5837 2.1774 4.6335 3.5926 2.2095 2.7323 2.0704 2.2228 1.7233 3.0337 2.4763 4.0007 1.4733 1.4995 3.6887 3.1701 3.0206 2.5730 1.5772 1.6032 1.5799 4.0227 1.8773 2.0306 2.3469 2.0767 2.4917 1.9487 1.6706 1.7381 1.4822 1.6721 1.0093 1.0374 1.0786 2.2796 1.8105 3.3883 1.0710 1.6693 1.7861 1.6542 1.9906 1.6248 1.7928 1.4505 1.4691 1.9099 2.2796 1.5621 1.5443 1.5711 1.9036 1.0822 1.0800 1.0872 1.0954 1.0923 1.0922 1.0968 1.0993 1.0588 1.0637 1.0638 1.0648 1.0652 1.0612 1.1018 1.0859 1.0858 1.1020 1.0974 1.0984 1.0973 1.0971 1.0444 1.0444 1.0959 1.0958 0.0382 0.0457 0.0856 0.1293 0.0695 0.0721 0.1627 0.4126 0.3295 0.2120 0.2715 0.2112 0.2610 0.2057 0.5035 0.4289 0.9951 0.3752 0.3930 1.0570 1.0816 1.1217 1.0196 0.7011 0.7202 0.7159 1.9231 0.9609 1.0753 1.2469 1.1374 1.4342 1.1985 1.0404 1.1039 1.0039 1.1355 0.7144 0.7640 0.7944 1.6840 1.3983 2.7249 0.8746 1.5191 1.6830 1.5712 1.8913 1.5895 1.7919 1.4712 1.4978 1.9557 2.3615 1.6669 1.6580 1.7043 2.1209 1.3346 1.3340 1.3632 1.3819 1.3811 1.4198 1.7190 1.7258 5.3818 5.4751 5.4830 5.4964 5.5113 5.5127 5.8289 5.7589 5.7912 5.9476 5.9458 5.9727 5.9754 5.9863 7.1023 7.1045 8.0142 8.0143 0.0000 42.1839 2.6906 2.4140 45.0948 0.0001 14.1281 0.4914 0.0000 2.3312 0.0000 0.1231 47.9035 3.5845 0.2040 0.1157 0.0116 402.4751 4.0063 0.9350 17.9472 2.5491 4.3493 0.0000 0.0009 0.2995 0.1705 0.0000 2.5065 0.2016 2.9364 0.0142 10.1900 1.5112 0.0000 1.6747 11.3215 0.0000 1.0273 0.0982 0.0184 8.2715 16.9141 0.0000 13.6823 8.1867 4.8867 0.0210 0.0000 8.0478 2.0394 0.0000 10.9393 3.3804 0.5910 11.9940 8.3473 0.0000 0.2441 0.0000 18.4750 13.0794 10.7649 1.3548 10.5573 72.5302 40.4515 0.0020 90.8720 54.0474 51.2393 35.9418 33.0313 160.3440 39.1911 7.6965 0.0000 7.4469 92.4621 84.0824 0.3421 11.2108 0.0094 0.7195 7 7 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 0.00 0.00 -0.07 0.00 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