Gaussian 09 GINC-KIMIK2072 CBGUSER 000146456 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 188.14449999999994 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/rA:39NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s1;s2;s2;s3s6;s3s7;s4s8;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-348.inp" -scrdir="/scratch/" chk=000146456.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000146456 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 5 6 7 5 8 9 10 11 14 12 13 15 16 17 10 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4616 1.468 1.468 1.4615 1.4679 1.4681 1.4681 1.4679 1.4617 1.468 1.4681 1.4616 1.0985 1.0985 1.5325 1.0961 1.0989 1.5325 1.0985 1.0969 1.5326 1.096 1.0988 1.5325 1.0985 1.0968 1.0969 1.0986 1.0986 1.0968 1.0968 1.0986 1.0985 1.0968 1.0957 1.096 1.0955 1.0956 1.0957 1.096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 5 5 8 10 10 11 12 12 13 1 1 1 2 2 16 1 1 1 10 10 18 1 1 1 11 11 20 2 2 2 12 12 22 2 2 2 13 13 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 4 4 4 9 9 32 3 3 3 34 34 35 4 4 4 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 7 8 9 9 11 14 14 13 15 15 2 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 110.8031 110.8024 110.4155 110.8107 110.8048 110.415 110.4501 110.802 110.8094 110.4456 110.8055 110.8043 110.3931 109.8146 109.794 110.0592 109.6477 107.0722 110.8333 111.6557 110.8364 106.7754 109.4426 107.1403 110.8571 110.949 109.7648 109.5974 108.2674 107.3013 110.8325 111.5209 110.8328 106.9672 109.4255 107.1112 110.8637 110.9211 109.7784 109.6266 108.2412 107.3059 110.856 109.6873 110.9175 108.3322 109.637 107.3094 110.8795 110.8832 109.7494 109.6086 108.3191 107.2991 110.8592 109.6869 110.9235 108.3292 109.6268 107.3137 110.8736 110.8818 109.7452 109.6064 108.326 107.3067 110.5278 112.2475 110.5326 108.3376 106.66 108.3386 110.5326 110.5315 112.255 106.6552 108.3316 108.3373 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 16 17 2 16 17 10 18 19 10 18 19 11 20 21 11 20 21 1 16 17 1 16 17 12 22 23 12 22 23 13 24 25 13 24 25 6 26 27 6 26 27 7 28 29 7 28 29 34 35 36 34 35 36 8 30 31 8 30 31 9 32 33 9 32 33 37 38 39 37 38 39 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 33 -58.9141 179.5587 62.0861 178.1628 56.6356 -60.837 -179.9605 61.1348 -58.2319 -56.8136 -175.7183 64.915 179.9159 57.8969 -60.5241 56.7686 -65.2504 176.3286 -61.348 60.0341 177.5646 175.7226 -62.8953 54.6352 -179.9613 60.9814 -58.2574 -56.8065 -175.8638 64.8974 179.9267 57.8853 -60.5328 56.7685 -65.2729 176.309 -56.7014 -176.2915 65.3455 -179.8805 60.5293 -57.8337 56.6562 -65.3471 176.2848 179.8311 57.8278 -60.5404 -177.4464 61.4802 -59.5978 59.5822 -61.4912 177.4307 -56.7068 -176.2949 65.3334 -179.8787 60.5332 -57.8385 56.6591 -65.3363 176.2897 179.8316 57.8362 -60.5378 -59.6007 -177.4457 61.4735 177.4347 59.5898 -61.491 57.0249 177.4239 -65.7668 178.835 -60.766 56.0432 -65.5174 54.8816 171.6908 -56.9339 65.8109 -177.4153 65.8713 -171.3838 -54.61 -177.3876 -54.6428 62.1311 57.0284 177.4269 -65.7661 178.7949 -60.8066 56.0004 -65.4973 54.9012 171.7081 -56.9348 65.8027 -177.4117 65.8596 -171.4028 -54.6173 -177.3927 -54.6551 62.1304 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 234 234 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8701 LenP2D= 28388. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.52D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00663 0.00669 0.00685 0.00873 0.00877 0.00880 0.00897 0.00947 0.01077 0.01157 0.01259 0.01730 0.02223 0.02463 0.02849 0.02851 0.04112 0.04345 0.04620 0.04628 0.04825 0.04887 0.05381 0.05450 0.05471 0.05554 0.05729 0.06109 0.06147 0.06184 0.06188 0.06677 0.07075 0.07077 0.07527 0.07538 0.07663 0.07703 0.08480 0.08817 0.08841 0.08956 0.08996 0.09012 0.09033 0.09048 0.09102 0.09288 0.09607 0.09649 0.09767 0.12599 0.12625 0.13052 0.14462 0.14516 0.15857 0.15892 0.15978 0.16000 0.16000 0.16000 0.16005 0.16357 0.16497 0.16723 0.18752 0.18932 0.20359 0.20482 0.23370 0.27802 0.27890 0.28628 0.29199 0.30964 0.32879 0.33459 0.33811 0.33814 0.33829 0.33834 0.33838 0.33841 0.33844 0.33847 0.33880 0.33930 0.33955 0.34032 0.34033 0.34039 0.34039 0.34050 0.34090 0.34121 0.34124 0.34132 0.34142 0.34161 0.34169 0.34180 0.34446 0.35234 0.35978 0.35992 0.36283 0.36762 0.36768 0.37099 0.40333 RFO step: Lambda=-1.47880860D-07. 1 2 3 0.00202425 0.00000169 0.00000000 0.00000278 0.00000253 0.00000253 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 2.78374 2.80023 2.79565 2.78354 2.80030 2.79546 2.80383 2.80069 2.78591 2.80372 2.80092 2.78594 2.11657 2.11659 2.90229 2.08560 2.11566 2.90799 2.11506 2.09139 2.90231 2.08561 2.11565 2.90790 2.11506 2.09143 2.09098 2.11785 2.11812 2.09123 2.09100 2.11785 2.11810 2.09122 2.08853 2.11751 2.08846 2.08845 2.08851 2.11752 1.97659 1.99172 1.94001 1.97693 1.99162 1.94023 1.93190 1.96351 1.96260 1.93176 1.96333 1.96248 1.93165 1.86609 1.96450 1.96460 1.86602 1.87177 1.92081 1.88269 1.93777 1.93131 1.89809 1.89320 1.91701 1.95344 1.90242 1.89193 1.91107 1.88746 1.92104 1.88266 1.93785 1.93118 1.89798 1.89315 1.91717 1.95360 1.90241 1.89207 1.91084 1.88723 1.92680 1.89528 1.94526 1.91278 1.89783 1.88531 1.92781 1.94661 1.89601 1.89452 1.91168 1.88660 1.92692 1.89529 1.94533 1.91240 1.89815 1.88515 1.92784 1.94655 1.89604 1.89456 1.91168 1.88658 1.91555 1.98009 1.91381 1.88414 1.88437 1.88321 1.91385 1.91555 1.97992 1.88442 1.88331 1.88415 -1.19911 2.93872 0.88780 2.84110 0.69574 -1.35517 3.00323 0.89462 -1.17750 -1.01060 -3.11921 1.09185 -3.01134 1.16946 -0.91756 1.01046 -1.09193 3.10424 -1.19870 0.88837 2.93930 2.84099 -1.35513 0.69580 3.00365 0.89508 -1.17701 -1.00984 -3.11841 1.09268 -3.01131 1.16910 -0.91773 1.00990 -1.09287 3.10348 -1.00273 -3.10009 1.10835 3.06834 0.97098 -1.10376 1.00539 -1.10310 3.10247 -3.06518 1.10952 -0.96809 -3.07862 1.09535 -1.01142 1.00899 -1.10022 3.07619 -1.00271 -3.09969 1.10890 3.06876 0.97178 -1.10282 1.00557 -1.10293 3.10269 -3.06542 1.10925 -0.96831 -1.01192 -3.07920 1.09488 3.07611 1.00883 -1.10027 0.99745 3.08427 -1.14166 3.07659 -1.11977 0.93748 -1.12876 0.95805 3.01531 -1.00198 1.13729 -3.08963 1.13724 -3.00667 -0.95040 -3.09049 -0.95121 1.10505 0.99703 3.08369 -1.14246 3.07619 -1.12032 0.93671 -1.12936 0.95731 3.01434 -1.00195 1.13728 -3.08965 1.13766 -3.00630 -0.95004 -3.09039 -0.95116 1.10509 -0.00002 -0.00005 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00005 0.00004 -0.00002 0.00000 0.00007 -0.00003 0.00006 0.00000 -0.00002 0.00001 0.00007 -0.00003 0.00005 0.00000 -0.00001 0.00004 0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00001 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0.00020 0.00018 0.00009 0.00001 0.00009 0.00004 0.00014 0.00006 0.00008 0.00000 0.00010 0.00000 0.00015 0.00006 0.00006 0.00012 0.00012 0.00005 0.00005 0.00012 0.00011 0.00006 0.00004 0.00007 0.00004 0.00004 0.00004 0.00007 0.00009 -0.00036 -0.00002 0.00011 -0.00042 -0.00005 -0.00009 -0.00005 -0.00007 -0.00011 -0.00003 -0.00006 0.00014 -0.00003 -0.00007 -0.00001 -0.00011 0.00009 0.00003 0.00010 0.00001 -0.00001 0.00012 -0.00026 0.00027 -0.00014 0.00007 -0.00002 -0.00012 -0.00007 0.00003 0.00013 0.00000 0.00000 0.00009 -0.00026 0.00025 -0.00010 0.00005 -0.00001 -0.00014 -0.00005 0.00010 0.00003 -0.00006 -0.00019 0.00005 0.00006 0.00003 -0.00008 -0.00002 0.00009 -0.00004 0.00001 0.00012 0.00005 -0.00008 -0.00019 0.00004 0.00005 0.00002 -0.00008 0.00001 0.00008 -0.00006 0.00002 -0.00007 -0.00002 -0.00004 0.00003 0.00005 0.00005 -0.00005 -0.00007 0.00000 0.00005 0.00004 0.00003 0.00123 0.00118 0.00113 0.00145 0.00140 0.00136 0.00062 0.00055 0.00080 0.00021 0.00015 0.00039 -0.00044 -0.00050 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-0.00033 -0.00016 0.00004 -0.00004 0.00012 0.00007 0.00020 0.00020 -0.00021 -0.00009 -0.00008 -0.00024 -0.00029 -0.00034 -0.00028 -0.00033 -0.00037 0.00015 0.00007 0.00004 0.00015 0.00007 0.00005 -0.00005 0.00010 0.00017 -0.00009 0.00005 0.00012 -0.00026 -0.00033 -0.00038 -0.00029 -0.00037 -0.00041 0.00016 0.00005 0.00007 0.00016 0.00005 0.00007 0.00014 -0.00006 0.00005 0.00012 -0.00008 0.00003 0.00006 0.00002 0.00007 0.00024 0.00020 0.00025 -0.00010 -0.00014 -0.00009 0.00022 0.00028 0.00023 0.00024 0.00029 0.00025 0.00010 0.00015 0.00011 0.00013 0.00009 0.00016 0.00024 0.00020 0.00026 -0.00002 -0.00006 0.00000 0.00016 0.00022 0.00022 0.00008 0.00014 0.00014 0.00004 0.00011 0.00011 -0.00012 -0.00025 -0.00011 -0.00002 -0.00022 -0.00004 -0.00007 0.00008 0.00004 -0.00004 0.00005 0.00003 0.00020 0.00020 -0.00009 0.00001 0.00025 -0.00011 0.00022 0.00002 -0.00009 0.00002 0.00023 -0.00009 0.00021 0.00001 -0.00001 0.00013 0.00015 0.00000 0.00000 0.00013 0.00015 0.00000 -0.00001 0.00009 -0.00002 -0.00002 -0.00001 0.00009 0.00034 -0.00028 0.00015 0.00021 -0.00032 0.00006 -0.00005 -0.00009 -0.00004 -0.00009 -0.00006 -0.00003 0.00033 -0.00008 0.00000 -0.00001 -0.00023 -0.00002 0.00006 0.00022 0.00016 0.00001 0.00006 -0.00052 0.00029 -0.00006 0.00015 -0.00016 -0.00009 -0.00014 0.00005 0.00019 0.00011 0.00003 0.00009 -0.00048 0.00024 -0.00012 0.00011 -0.00009 -0.00006 -0.00008 -0.00004 0.00001 0.00003 -0.00006 0.00001 0.00006 -0.00001 -0.00005 0.00004 0.00017 -0.00013 -0.00002 -0.00001 0.00001 0.00000 -0.00005 -0.00002 0.00006 -0.00002 -0.00006 0.00001 0.00018 -0.00011 -0.00001 -0.00011 -0.00012 -0.00004 0.00000 0.00025 0.00004 -0.00006 -0.00009 -0.00010 0.00024 0.00002 0.00001 0.00181 0.00168 0.00175 0.00154 0.00141 0.00148 0.00030 0.00011 0.00051 0.00033 0.00014 0.00055 -0.00019 -0.00014 -0.00003 -0.00056 -0.00051 -0.00040 0.00132 0.00144 0.00126 0.00133 0.00146 0.00128 0.00046 0.00028 0.00068 0.00024 0.00006 0.00046 -0.00034 -0.00031 -0.00021 -0.00041 -0.00038 -0.00027 -0.00025 -0.00016 -0.00026 -0.00009 0.00000 -0.00010 -0.00009 -0.00025 -0.00023 -0.00027 -0.00044 -0.00042 -0.00016 0.00000 0.00005 0.00001 0.00017 0.00022 -0.00025 -0.00019 -0.00028 -0.00009 -0.00004 -0.00012 -0.00003 -0.00021 -0.00017 -0.00020 -0.00038 -0.00034 0.00005 -0.00015 -0.00003 0.00024 0.00004 0.00016 0.00015 0.00009 0.00014 0.00047 0.00041 0.00046 -0.00012 -0.00018 -0.00013 0.00047 0.00051 0.00051 0.00047 0.00051 0.00051 0.00017 0.00021 0.00021 0.00018 0.00016 0.00020 0.00047 0.00045 0.00049 -0.00004 -0.00006 -0.00003 0.00030 0.00034 0.00037 0.00025 0.00028 0.00032 0.00006 0.00010 0.00013 2.78363 2.79999 2.79554 2.78351 2.80009 2.79542 2.80377 2.80077 2.78595 2.80368 2.80098 2.78597 2.11676 2.11678 2.90220 2.08562 2.11591 2.90788 2.11528 2.09141 2.90222 2.08563 2.11588 2.90782 2.11527 2.09144 2.09097 2.11798 2.11827 2.09123 2.09100 2.11798 2.11825 2.09122 2.08852 2.11761 2.08844 2.08843 2.08850 2.11761 1.97694 1.99144 1.94016 1.97715 1.99129 1.94029 1.93185 1.96342 1.96256 1.93167 1.96328 1.96246 1.93198 1.86601 1.96450 1.96459 1.86579 1.87175 1.92087 1.88291 1.93793 1.93132 1.89815 1.89268 1.91730 1.95337 1.90257 1.89177 1.91098 1.88732 1.92109 1.88285 1.93796 1.93121 1.89807 1.89268 1.91740 1.95348 1.90252 1.89198 1.91078 1.88715 1.92676 1.89529 1.94528 1.91272 1.89784 1.88537 1.92780 1.94656 1.89605 1.89469 1.91155 1.88658 1.92690 1.89531 1.94533 1.91235 1.89813 1.88522 1.92781 1.94649 1.89605 1.89474 1.91157 1.88657 1.91544 1.97997 1.91378 1.88414 1.88462 1.88325 1.91379 1.91545 1.97982 1.88466 1.88333 1.88416 -1.19730 2.94040 0.88955 2.84265 0.69715 -1.35369 3.00352 0.89473 -1.17699 -1.01027 -3.11907 1.09240 -3.01153 1.16932 -0.91759 1.00990 -1.09244 3.10384 -1.19738 0.88981 2.94056 2.84232 -1.35367 0.69708 3.00412 0.89536 -1.17633 -1.00959 -3.11835 1.09315 -3.01166 1.16879 -0.91794 1.00950 -1.09324 3.10321 -1.00298 -3.10025 1.10810 3.06825 0.97098 -1.10386 1.00530 -1.10336 3.10224 -3.06545 1.10908 -0.96851 -3.07878 1.09535 -1.01136 1.00900 -1.10005 3.07641 -1.00295 -3.09988 1.10862 3.06867 0.97174 -1.10294 1.00554 -1.10314 3.10252 -3.06563 1.10888 -0.96865 -1.01187 -3.07935 1.09486 3.07635 1.00887 -1.10011 0.99760 3.08437 -1.14152 3.07706 -1.11936 0.93794 -1.12889 0.95788 3.01518 -1.00151 1.13780 -3.08912 1.13772 -3.00616 -0.94989 -3.09032 -0.95101 1.10526 0.99721 3.08386 -1.14226 3.07666 -1.11987 0.93720 -1.12940 0.95724 3.01432 -1.00164 1.13762 -3.08928 1.13791 -3.00601 -0.94972 -3.09032 -0.95106 1.10523 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000016 0.007042 0.002024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.716423e-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 R39 R40 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 5 6 7 5 8 9 10 11 14 12 13 15 16 17 10 18 19 11 20 21 12 22 23 13 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1.4731 1.4818 1.4794 1.473 1.4819 1.4793 1.4837 1.4821 1.4742 1.4837 1.4822 1.4743 1.12 1.12 1.5358 1.1037 1.1196 1.5388 1.1192 1.1067 1.5358 1.1037 1.1196 1.5388 1.1192 1.1067 1.1065 1.1207 1.1209 1.1066 1.1065 1.1207 1.1209 1.1066 1.1052 1.1205 1.1052 1.1052 1.1052 1.1205 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 5 5 6 5 5 8 10 10 11 12 12 13 1 1 1 2 2 16 1 1 1 10 10 18 1 1 1 11 11 20 2 2 2 12 12 22 2 2 2 13 13 24 3 3 3 6 6 26 3 3 3 7 7 28 4 4 4 8 8 30 4 4 4 9 9 32 3 3 3 34 34 35 4 4 4 37 37 38 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 6 7 7 8 9 9 11 14 14 13 15 15 2 16 17 16 17 17 10 18 19 18 19 19 11 20 21 20 21 21 12 22 23 22 23 23 13 24 25 24 25 25 6 26 27 26 27 27 7 28 29 28 29 29 8 30 31 30 31 31 9 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 113.2505 114.1173 111.1545 113.27 114.1112 111.167 110.6894 112.5008 112.4489 110.6819 112.4908 112.4421 110.6757 106.919 112.5573 112.5633 106.915 107.2446 110.0543 107.8704 111.0262 110.6559 108.7526 108.4722 109.8369 111.9236 109.0005 108.3997 109.4963 108.1433 110.0677 107.8684 111.0305 110.6487 108.7463 108.4697 109.8456 111.9329 108.9999 108.4075 109.4832 108.1305 110.3975 108.5915 111.455 109.5943 108.7377 108.0203 110.4554 111.5328 108.6331 108.548 109.5315 108.0942 110.4042 108.5923 111.459 109.5725 108.7558 108.0114 110.4569 111.5289 108.6351 108.5501 109.5311 108.0928 109.7531 113.4509 109.6534 107.9534 107.9666 107.9 109.6555 109.7528 113.4409 107.9693 107.9057 107.9539 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 8 8 8 9 9 9 5 5 5 9 9 9 5 5 5 8 8 8 11 11 11 14 14 14 10 10 10 14 14 14 10 10 10 11 11 11 13 13 13 15 15 15 12 12 12 15 15 15 12 12 12 13 13 13 1 1 1 18 18 18 19 19 19 1 1 1 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 5 5 5 5 5 5 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 15 15 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 16 17 2 16 17 10 18 19 10 18 19 11 20 21 11 20 21 1 16 17 1 16 17 12 22 23 12 22 23 13 24 25 13 24 25 6 26 27 6 26 27 7 28 29 7 28 29 34 35 36 34 35 36 8 30 31 8 30 31 9 32 33 9 32 33 37 38 39 37 38 39 3 26 27 3 26 27 3 26 27 3 28 29 3 28 29 3 28 29 4 30 31 4 30 31 4 30 31 4 32 33 4 32 33 4 32 -68.7038 168.3762 50.8673 162.7832 39.8632 -77.6457 172.0723 51.258 -67.4658 -57.9033 -178.7176 62.5585 -172.5369 67.0051 -52.5724 57.8951 -62.5629 177.8596 -68.6804 50.8999 168.4097 162.7765 -77.6433 39.8665 172.0967 51.2844 -67.4377 -57.8594 -178.6717 62.6062 -172.5355 66.9847 -52.5822 57.8632 -62.6166 177.8165 -57.452 -177.6222 63.504 175.803 55.6328 -63.2409 57.6044 -63.2031 177.7586 -175.6219 63.5706 -55.4677 -176.392 62.759 -57.95 57.811 -63.0381 176.253 -57.451 -177.5991 63.5352 175.827 55.6789 -63.1869 57.6151 -63.1934 177.7712 -175.6359 63.5556 -55.4798 -57.9787 -176.4251 62.7322 176.248 57.8016 -63.041 57.1499 176.7157 -65.4123 176.2759 -64.1583 53.7137 -64.6733 54.8925 172.7645 -57.4094 65.1619 -177.0228 65.1593 -172.2695 -54.4542 -177.0718 -54.5005 63.3148 57.1254 176.6827 -65.458 176.2529 -64.1898 53.6695 -64.7075 54.8497 172.7091 -57.4073 65.1614 -177.024 65.1832 -172.248 -54.4334 -177.0662 -54.4975 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 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0.73204 0.61747 0.83224 0.87960 0.94496 0.04980 0.13887 0.19646 1.17426 0.81414 0.73133 0.61781 0.92298 0.89262 0.84420 0.10334 0.13877 0.12185 1.17427 0.81415 0.73207 0.61725 0.83385 0.88024 0.94261 0.05351 0.13930 0.19228 1.17429 0.81414 0.73227 0.62039 0.83139 0.87875 0.94165 0.05755 0.14775 0.21409 1.17429 0.81414 0.73270 0.61902 0.91423 0.88487 0.85302 0.14411 0.11911 0.13932 1.17429 0.81414 0.73230 0.62013 0.83289 0.87934 0.93969 0.06004 0.14811 0.21093 1.17429 0.81414 0.73272 0.61919 0.91374 0.88888 0.84956 0.14418 0.12336 0.13549 1.17425 0.81428 0.73708 0.67005 0.85645 0.90172 0.94266 0.13412 0.18376 0.21736 1.17425 0.81428 0.73708 0.67005 0.85723 0.90058 0.94311 0.13453 0.18256 0.21795 0.52278 0.26996 0.52279 0.27148 0.51609 0.24724 0.51857 0.28701 0.51858 0.29081 0.51933 0.26965 0.51620 0.24747 0.51858 0.28701 0.51864 0.29078 0.51934 0.26918 0.51957 0.26846 0.51846 0.29244 0.51822 0.29109 0.51964 0.26966 0.51957 0.26819 0.51846 0.29225 0.51825 0.29104 0.51964 0.26942 0.51714 0.25733 0.51809 0.29183 0.51709 0.25633 0.51705 0.25632 0.51713 0.25725 0.51810 0.29177 0.0250 -0.1770 -0.0016 0.1788 -90.8501 -88.9739 -95.8049 -0.1664 -6.2500 -0.0721 1.0262 2.9024 -3.9286 -0.1664 -6.2500 -0.0721 -0.7636 8.9699 0.1934 -0.4101 -15.6667 -0.0404 0.8860 0.8087 -0.0565 -13.2555 -5412.8561 -749.2648 -382.3934 -3.9486 -108.6027 0.7037 1.0451 22.3889 -0.3572 -1020.8935 -1030.2522 -172.1922 -1.1394 14.7927 0.2641 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/rA:39NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s1;s2;s2;s3s6;s3s7;s4s8;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423205 0.000000 2.886280 5.177772 0.000000 5.177995 2.886434 7.760462 0.000000 1.473093 1.472983 4.303328 4.303362 0.000000 1.481819 3.006101 2.479641 5.597148 2.467623 0.000000 1.479394 3.745009 2.481655 6.500823 2.477810 2.442673 0.000000 3.006196 1.481857 5.596880 2.479705 2.467840 3.795374 4.210750 0.000000 3.744867 1.479292 6.500434 2.481742 2.477548 4.210330 4.949476 2.442803 0.000000 2.472922 4.311354 1.483725 6.684420 3.806466 1.535824 2.886738 4.751599 5.628506 0.000000 2.470162 4.854712 1.482061 7.456143 3.813231 2.883038 1.538841 5.087972 6.200726 2.439621 0.000000 4.311785 2.473166 6.684584 1.483665 3.806740 4.752120 5.629165 1.535838 2.886786 5.614924 6.372266 0.000000 4.854709 2.470176 7.455870 1.482184 3.813058 5.087836 6.200845 2.883033 1.538797 6.371767 7.290515 2.439562 0.000000 4.282079 6.517831 1.474241 8.947883 5.732276 3.809328 3.810996 6.781643 7.882774 2.459475 2.457347 7.765702 8.741772 0.000000 6.518002 4.282162 8.947793 1.474254 5.732259 6.781847 7.883136 3.809308 3.811015 7.765441 8.742009 2.459293 2.457361 10.051849 0.000000 2.093994 2.165695 4.801937 4.629628 1.120039 3.397540 2.554845 2.708870 2.929248 4.566430 3.980444 4.179656 4.326595 6.191611 6.100631 0.000000 2.165725 2.093854 4.629512 4.801852 1.120049 2.708252 2.929455 3.397704 2.554516 4.179170 4.326720 4.566543 3.980112 6.100503 6.191411 1.803550 0.000000 2.101795 2.590076 3.439690 4.833807 2.631612 1.103655 3.383459 3.392523 3.696260 2.184642 3.870793 4.047373 4.302469 4.633120 5.903940 3.691152 2.887275 0.000000 2.153989 3.549203 2.760156 6.223505 2.813563 1.119559 2.740540 4.607614 4.491672 2.172030 3.311903 5.575723 5.479220 4.098487 7.422460 3.731428 2.597021 1.804011 0.000000 2.162813 4.235493 2.761432 7.097373 2.835678 2.753258 1.119242 4.981542 5.236594 3.320574 2.169798 6.385670 6.586844 4.096521 8.499703 2.951542 2.852748 3.753132 2.576061 0.000000 2.116491 3.932057 3.434589 6.513314 2.674716 3.396048 1.106715 4.170195 5.054363 3.877080 2.174770 5.676986 6.355016 4.622551 7.931967 2.269236 3.262312 4.204079 3.751972 1.802487 0.000000 2.590343 2.101803 4.833529 3.439650 2.632110 3.392488 3.697048 1.103655 3.383494 4.046703 4.302840 2.184564 3.870592 5.903707 4.632907 2.888465 3.691471 3.149736 4.363545 4.623548 3.707514 0.000000 3.548960 2.154072 6.222881 2.760443 2.813694 4.607370 4.491726 1.119552 2.741189 5.574920 5.478905 2.171954 3.312379 7.421865 4.098766 2.597524 3.731802 4.363403 5.347313 5.251038 4.172997 1.803978 0.000000 4.235398 2.162838 7.097066 2.761818 2.835385 4.981117 5.236615 2.753992 1.119241 6.385136 6.586843 3.321089 2.169862 8.499488 4.096905 2.852491 2.951074 4.622853 5.250706 5.517446 5.111530 3.753891 2.577482 0.000000 3.931872 2.116411 6.512809 3.434595 2.674513 4.169482 5.054314 3.396142 1.106736 5.676122 6.354820 3.877028 2.174578 7.931426 4.622403 3.262176 2.268910 3.706177 4.172700 5.111437 5.293282 4.204023 3.752688 1.802357 0.000000 3.428393 5.010356 2.114856 7.245518 4.627389 2.173224 3.876092 5.556329 6.212255 1.106499 3.390873 6.241457 6.829265 2.665630 8.217177 5.492271 4.831326 2.547010 2.465331 4.115942 4.916474 4.924055 6.464992 7.072874 6.140385 0.000000 2.759289 4.323787 2.161917 6.373212 4.074435 2.172696 3.325447 4.417052 5.727269 1.120719 2.750108 5.144116 6.302007 2.775740 7.365891 4.763220 4.682874 2.473363 3.093714 4.032393 4.122431 3.558960 5.264160 6.465993 5.973747 1.802108 0.000000 2.751546 4.890492 2.161539 7.217970 4.075720 3.317248 2.172945 4.791882 6.316842 2.748437 1.120860 6.001309 7.275556 2.777207 8.440694 4.163714 4.817897 4.111301 4.021261 3.090338 2.461533 3.858646 5.150473 6.671203 6.653303 3.758730 2.583331 0.000000 3.425686 5.805753 2.114045 8.446009 4.637823 3.874121 2.175162 6.048419 7.091329 3.391750 1.106632 7.390715 8.265304 2.662604 9.764629 4.639437 5.051970 4.911427 4.109031 2.458632 2.527638 5.285100 6.321302 7.385853 7.198341 4.212338 3.759607 1.803174 0.000000 5.010572 3.428397 7.245602 2.114821 4.627407 5.556834 6.212694 2.172962 3.876003 6.241491 6.829608 1.106508 3.390875 8.217435 2.665771 4.831512 5.492191 4.924883 6.465697 7.073226 6.141012 2.546807 2.464631 4.116288 4.916342 6.914726 5.616522 6.294828 7.814903 0.000000 4.324972 2.760225 6.374042 2.161912 4.075429 4.418438 5.728614 2.172942 3.325956 5.144806 6.303134 1.120715 2.750309 7.366721 2.775144 4.683978 4.764010 3.560585 5.265929 6.467151 5.975227 2.473276 3.093779 4.033200 4.122816 5.617115 4.633880 5.955084 7.378325 1.802011 0.000000 4.890558 2.751627 7.217720 2.161591 4.075647 4.791850 6.317006 3.317033 2.172927 6.000825 7.275561 2.748229 1.120851 8.440428 2.777019 4.817861 4.163456 3.858346 5.151057 6.671181 6.653535 4.110748 4.021477 3.090370 2.461306 6.294492 5.954018 7.301038 8.297345 3.758681 2.583392 0.000000 5.805665 3.425653 8.445646 2.114174 4.637553 6.048118 7.091342 3.874216 2.175116 7.390117 8.265226 3.391720 1.106628 9.764298 2.662720 5.051720 4.638981 5.284506 6.321411 7.385746 7.198423 4.911345 4.109724 2.458575 2.527421 7.814470 7.377143 8.297286 9.204728 4.212398 3.759705 1.803148 0.000000 4.882164 7.237130 2.120421 9.773854 6.290953 4.595665 4.094024 7.516986 8.580023 3.412042 2.695578 8.611631 9.552070 1.105204 10.940744 6.612930 6.610751 5.523634 4.751027 4.235322 4.782155 6.646459 8.049357 9.109647 8.598714 3.663959 3.791068 3.124650 2.423402 9.046268 8.299195 9.320037 10.551213 0.000000 4.577642 6.679904 2.178032 8.884014 6.049773 4.231748 4.235596 6.704247 8.112393 2.799259 2.799444 7.592294 8.857981 1.120541 9.914815 6.464776 6.587906 4.916482 4.761065 4.760962 4.908401 5.724895 7.337971 8.716061 8.301781 3.096369 2.648870 2.652969 3.095974 7.907332 7.179073 8.573466 9.923233 1.800156 0.000000 4.882666 6.980357 2.119133 9.356359 6.287482 4.092595 4.596133 7.354385 8.285739 2.697092 3.409067 8.217028 9.057895 1.105165 10.387561 6.884515 6.539912 4.798170 4.239909 4.749070 5.514817 6.528150 8.098072 9.003681 8.242880 2.426321 3.122569 3.791946 3.660238 8.730399 7.692226 8.629095 10.064242 1.787847 1.799514 0.000000 6.980788 4.882918 9.356594 2.119167 6.287683 7.354918 8.286400 4.092795 4.596253 8.217118 9.058466 2.697138 3.409133 10.387939 1.105160 6.540285 6.884528 6.528802 8.098911 9.004205 8.243748 4.798284 4.240232 4.749602 5.514786 8.730437 7.691767 8.629706 10.064919 2.426698 3.122080 3.791838 3.660329 11.266451 10.141998 10.784371 0.000000 7.237200 4.882180 9.773622 2.120420 6.290847 7.516941 8.580296 4.595761 4.094000 8.611173 9.552224 3.411899 2.695457 10.940590 1.105192 6.610819 6.612606 6.646318 8.049684 9.109769 8.599193 5.523552 4.751638 4.235672 4.781918 9.045807 8.298191 9.320247 10.551477 3.664154 3.790480 3.124247 2.423384 11.808144 10.867319 11.265879 1.787865 0.000000 6.679690 4.577394 8.883487 2.177926 6.049415 6.704106 8.112349 4.231231 4.235337 7.591618 8.857773 2.798697 2.799288 9.914345 1.120546 6.587710 6.464223 5.724815 7.338326 8.715811 8.301928 4.915608 4.760871 4.761069 4.907935 7.906647 7.177896 8.573306 9.923093 3.096296 2.647747 2.652560 3.096038 10.866974 9.768656 10.141145 1.799580 1.800156 0.000000 1.5186408 0.2358900 0.2258079 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 9591 NPrTT= 47358 LenC2= 8691 LenP2D= 28242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.52D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -651.350065867303 -651.432707095906 -0.082641228603 -651.603738590640 -0.171031494734 -651.606494275224 -0.002755684584 -651.611030575903 -0.004536300679 -651.611063609988 -0.000033034085 -651.611071383009 -0.000007773021 -651.611491413548 -0.000420030539 -651.611491690479 -0.000000276930 -651.611491676671 0.000000013807 -651.611491724050 -0.000000047379 -651.611491724579 -0.000000000529 -651.611491724624 -0.000000000044 -651.611491724633 -0.000000000009 -651.611491725 14 6.491297283217e+02 -3.703795185198e+03 1.308890315778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.85376177e-03 -6.96298995e-02 -6.43133076e-04 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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002050842 -0.003322187 0.005519710 -0.001922171 -0.002424140 -0.004750247 -0.005240032 0.002095032 -0.005402634 0.005245356 0.002439706 0.005152650 -0.000172843 -0.007639709 -0.000570709 -0.006612140 -0.015424978 0.001412645 -0.003289893 -0.005920239 0.009523305 0.006293293 -0.015239332 -0.001119812 0.003354708 -0.005945664 -0.009120166 0.003534348 0.009341069 -0.007648039 0.003062882 0.009247350 -0.006267580 -0.003676569 0.009336246 0.007478079 -0.002990462 0.009435675 0.006232927 -0.006332545 0.004253368 -0.008123980 0.006589610 0.004418080 0.007885713 -0.002930409 0.007731998 0.012647270 0.003113410 0.007836164 -0.012784252 0.007828385 0.002234682 0.001888842 -0.002937983 0.006286815 -0.010733949 -0.005099230 0.007361969 -0.010501661 0.003062191 0.003185410 0.005438206 -0.007840665 0.001802766 -0.001795035 0.003280209 0.006758448 0.010442126 0.005425266 0.007645774 0.009991597 -0.003277378 0.002998819 -0.005461353 -0.002969086 -0.002777398 -0.005199994 0.004757663 -0.008032314 0.010826151 0.004036226 -0.006308037 0.012015601 -0.006270913 0.002777381 -0.000432650 0.003114732 -0.002656692 0.005225974 -0.004931839 -0.008398114 -0.010425544 -0.004325235 -0.006764021 -0.011712492 0.006287649 0.002809232 0.000179012 -0.004360362 0.004426868 0.002122740 0.000253707 -0.009790692 0.011791747 0.000363931 -0.004074752 -0.005171349 -0.000225484 -0.003877716 0.005283811 0.004294022 0.004368592 -0.002372167 -0.000543192 -0.010195460 -0.011464489 0.015424978 0.006509666 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -651.622996237357 -651.623021664942 -0.000025427585 -651.623021083629 0.000000581313 -651.623022127999 -0.000001044369 -651.623022141530 -0.000000013531 -651.623022144987 -0.000000003457 -651.623022145011 -0.000000000024 -651.623022145045 -0.000000000035 -651.623022145 8 6.482884455201e+02 -3.678633276041e+03 1.296930181880e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153367. IVT= 138616 IEndB= 138616 NGot= 402653184 MDV= 208440018 LenX= 208440018 LenY= 208400373 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= 19701 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.980713 -13.980697 -13.980453 -13.980453 -9.937173 -9.911920 -9.911918 -9.910425 -9.910417 -9.907873 -9.907865 -9.904338 -9.904337 -9.902549 -9.902532 -0.861620 -0.843464 -0.822377 -0.795288 -0.681027 -0.680252 -0.667772 -0.638013 -0.594608 -0.570279 -0.570201 -0.558363 -0.532735 -0.482173 -0.479272 -0.446145 -0.436068 -0.416732 -0.405884 -0.404006 -0.403323 -0.399966 -0.396870 -0.383318 -0.373460 -0.365733 -0.363012 -0.344052 -0.342713 -0.342351 -0.322612 -0.322365 -0.316409 -0.303861 -0.297798 -0.296585 -0.289719 -0.284444 -0.283559 -0.276372 -0.162604 -0.158506 -0.155699 -0.154988 0.077622 0.080666 0.081770 0.091223 0.099739 0.105990 0.112370 0.116820 0.124615 0.125009 0.128712 0.137383 0.142503 0.147984 0.151942 0.152058 0.158184 0.159188 0.165116 0.167853 0.178383 0.179289 0.182005 0.185105 0.189880 0.195627 0.197958 0.198373 0.199294 0.207016 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22.049670 22.049669 22.048536 22.048605 15.958833 15.957808 15.957868 15.957758 15.957830 15.957844 15.957907 15.957676 15.957690 15.957309 15.957388 1.671033 1.674565 1.791379 1.876733 1.461058 1.460933 1.486936 1.534182 1.590722 1.439877 1.440449 1.563049 1.500908 1.330315 1.267127 1.167025 1.172717 1.184513 1.231384 1.115538 1.079612 1.099994 1.163395 1.216660 1.169567 1.199523 1.346088 1.117593 1.187608 1.193027 1.123568 1.142396 1.279551 1.285412 1.136924 1.139721 1.486353 1.438185 1.431946 1.581777 1.680620 1.691663 1.619158 1.641043 1.135559 1.400085 1.254120 1.094489 1.239109 1.431922 1.075504 1.355759 1.196780 1.396228 1.382171 1.201070 1.179563 1.124614 1.335105 1.404575 1.167209 1.247652 1.432513 1.287333 1.280015 1.223308 1.340267 1.230212 1.308949 1.155377 1.194083 1.263072 1.336641 1.330581 1.548218 1.646267 1.506870 1.181168 1.230339 1.557271 1.465563 1.404454 1.607526 1.378508 1.488462 1.579813 1.433091 2.087365 1.711395 1.581269 1.391750 1.657237 1.920537 2.157699 1.842359 2.418359 2.321571 1.870282 2.086349 1.773421 1.241022 2.306642 2.324975 2.208647 1.766888 1.454725 2.684898 2.148106 2.092866 2.355027 2.320761 2.385521 1.634755 1.856713 1.894352 2.199381 2.215075 2.065993 2.173175 2.461070 2.434693 2.433491 2.425987 2.566589 2.746122 2.971026 2.646050 2.441843 2.650187 2.883806 2.598095 2.734953 3.017362 2.914218 2.786461 2.984072 2.725675 2.912588 2.851229 3.059989 2.678821 2.533931 2.656540 2.584819 2.579289 2.670497 2.691497 2.594599 2.651960 2.645897 2.647239 2.679539 2.700390 2.709731 2.725906 2.739332 2.746098 2.688852 3.067870 2.887766 2.671693 2.753938 3.018199 3.347603 4.008568 3.657388 3.948038 3.854247 57.394632 57.399241 57.388721 57.412940 57.398701 57.411941 57.404124 57.379587 57.383477 57.389287 57.390086 80.073248 80.073364 80.072911 80.073025 6.482884455201D+02 PT1682.800S 2017-07-20T23:00:08.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.085552 -0.087726 -0.047576 -0.047539 -0.342264 -0.359531 -0.379868 -0.361296 -0.379545 -0.412278 -0.394816 -0.411868 -0.395545 -0.631731 -0.631612 0.207253 0.205727 0.236666 0.194417 0.190609 0.211021 0.236332 0.194417 0.190584 0.211481 0.211962 0.189105 0.190697 0.210697 0.212246 0.189295 0.190717 0.210945 0.225534 0.190075 0.226587 0.226622 0.225621 0.190136 0.00000 -9.91192 -9.91192 -9.91042 -9.91042 -9.90787 -9.90787 -9.90434 -9.90434 -9.90255 -9.90253 -0.86162 -0.84346 -0.82238 -0.79529 -0.68103 -0.68025 -0.66777 -0.63801 -0.59461 -0.57028 -0.57020 -0.55836 -0.53273 -0.48217 -0.47927 -0.44614 -0.43607 -0.41673 -0.40588 -0.40401 -0.40332 -0.39997 -0.39687 -0.38332 -0.37346 -0.36573 -0.36301 -0.34405 -0.34271 -0.34235 -0.32261 -0.32236 -0.31641 -0.30386 -0.29780 -0.29659 -0.28972 -0.28444 -0.28356 -0.27637 -0.16260 -0.15851 -0.15570 -0.15499 0.07762 0.08067 0.08177 0.09122 0.09974 0.10599 0.11237 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22.63373 22.65140 22.67768 22.69017 31.53613 31.53626 31.55563 31.56180 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -13.98071 -13.98070 -13.98045 -13.98045 -9.93717 -9.91192 -9.91192 -9.91042 -9.91042 -9.90787 -9.90787 -9.90434 -9.90434 -9.90255 -9.90253 -0.86162 -0.84346 -0.82238 -0.79529 -0.68103 -0.68025 -0.66777 -0.63801 -0.59461 -0.57028 -0.57020 -0.55836 -0.53273 -0.48217 -0.47927 -0.44614 -0.43607 -0.41673 -0.40588 -0.40401 -0.40332 -0.39997 -0.39687 -0.38332 -0.37346 -0.36573 -0.36301 -0.34405 -0.34271 -0.34235 -0.32261 -0.32236 -0.31641 -0.30386 -0.29780 -0.29659 -0.28972 -0.28444 -0.28356 -0.27637 -0.16260 -0.15851 -0.15570 -0.15499 0.07762 0.08067 0.08177 0.09122 0.09974 0.10599 0.11237 0.11682 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.15938 0.83089 0.83005 0.73736 0.91337 1.04953 1.05757 0.07166 0.23598 0.21039 1.15938 0.83089 0.83002 0.73722 0.91327 1.05668 1.05066 0.07155 0.24470 0.20185 1.15941 0.83090 0.83459 0.72990 0.91759 1.04060 1.04974 0.06810 0.21615 0.21745 1.15941 0.83090 0.83461 0.73000 0.91739 1.04779 1.04265 0.06794 0.22453 0.20926 1.17438 0.81418 0.73926 0.62213 0.79058 0.85083 0.95911 0.00831 0.11879 0.22435 1.17431 0.81416 0.73147 0.62618 0.92745 0.88422 0.82614 0.10902 0.13237 0.11705 1.17432 0.81418 0.73176 0.62571 0.83139 0.88012 0.92181 0.06379 0.14002 0.18156 1.17431 0.81416 0.73147 0.62617 0.92728 0.88661 0.82390 0.10872 0.13439 0.11528 1.17432 0.81418 0.73176 0.62566 0.83155 0.88092 0.92091 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35 36 37 38 39 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.096187 -0.096211 -0.064441 -0.064495 -0.301923 -0.342383 -0.364664 -0.342292 -0.364661 -0.386563 -0.372813 -0.386612 -0.372775 -0.614944 -0.614909 0.185001 0.184988 0.231924 0.183220 0.186338 0.202845 0.231908 0.183225 0.186353 0.202829 0.204482 0.184576 0.183272 0.202836 0.204503 0.184568 0.183259 0.202840 0.220806 0.185776 0.221872 0.221889 0.220807 0.185760 0.00000 1.63711629e-04 -8.51076755e-02 7.33301074e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0004 -0.2163 0.0019 0.2163 -92.0309 -90.6161 -93.8187 -0.0679 -5.5223 -0.0420 0.1243 1.5391 -1.6635 -0.0679 -5.5223 -0.0420 0.0633 7.6054 0.4472 -0.3587 -20.6309 0.4069 0.3561 0.5537 0.0525 -13.8690 -5461.6905 -757.1898 -464.6238 -3.2827 -127.8951 -1.5079 2.2985 5.9560 1.1776 -1038.0008 -1026.0277 -187.8673 0.0616 7.0112 -0.6778 0 -651.6230221 5.167E-9 3.45E-5 0.0924446,1.1443182,-1.2367629,-0.0504649,-4.1057261,-0.0312623 C01 [X(C11H24N4)] 0.0001637 -0.0851077 0.0007333 @ -0.000011356 0.000010435 -0.000074030 0.000014949 -0.000014893 0.000041467 0.000020112 0.000005688 -0.000030997 -0.000007078 0.000009060 0.000021860 -0.000027081 -0.000074537 0.000029104 -0.000025021 -0.000046148 0.000170601 0.000035531 -0.000080982 0.000037290 0.000028721 -0.000048921 -0.000148570 -0.000010621 -0.000051621 -0.000032368 -0.000003233 0.000023977 -0.000018581 0.000012345 0.000060639 0.000001886 -0.000005633 0.000030332 0.000017148 -0.000016192 0.000051176 -0.000001404 -0.000050217 -0.000005857 -0.000039398 0.000049698 0.000003753 0.000031942 0.000000148 0.000028713 0.000038413 0.000008142 0.000021804 -0.000036114 -0.000000079 0.000013399 -0.000031611 0.000005879 0.000034598 -0.000074852 -0.000025869 0.000040838 -0.000028931 -0.000008371 0.000004737 0.000004512 -0.000003735 0.000011248 0.000027512 -0.000008057 0.000033510 0.000065610 0.000015214 0.000038093 0.000034831 0.000003203 0.000004645 0.000000956 -0.000003242 0.000006711 0.000005123 0.000013803 -0.000023670 0.000024938 0.000000868 -0.000031760 0.000030870 0.000003788 0.000002581 0.000001487 0.000005018 0.000002332 -0.000006639 -0.000013349 -0.000020235 -0.000028470 -0.000000477 -0.000029138 -0.000029297 -0.000002832 0.000005052 0.000002128 0.000018287 0.000008026 0.000016898 0.000011307 -0.000016457 0.000022320 0.000020880 -0.000002194 0.000004548 -0.000021165 -0.000000974 -0.000007997 -0.000015359 0.000010299 -0.000017968 -0.000008926 -0.000014260 -0.000024219 188.14449999999994 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/rA:39NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s1;s2;s2;s3s6;s3s7;s4s8;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000146456 EM64L-G09RevD.01 20-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C11H24N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/rA:39NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s1;s2;s2;s3s6;s3s7;s4s8;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-956.inp" -scrdir="/scratch/" chk=000146456-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 000146456 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000174 0.000036 0.006459 0.002398 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.552403e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1081.7915910260 198 456 198 59 59 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/rA:39NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s1;s2;s2;s3s6;s3s7;s4s8;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.423206 0.000000 2.886280 5.177772 0.000000 5.177996 2.886434 7.760462 0.000000 1.473092 1.472984 4.303328 4.303362 0.000000 1.481820 3.006102 2.479641 5.597149 2.467623 0.000000 1.479394 3.745010 2.481655 6.500824 2.477810 2.442673 0.000000 3.006196 1.481857 5.596880 2.479705 2.467840 3.795374 4.210751 0.000000 3.744867 1.479292 6.500434 2.481742 2.477549 4.210330 4.949476 2.442803 0.000000 2.472923 4.311355 1.483725 6.684420 3.806466 1.535824 2.886738 4.751599 5.628506 0.000000 2.470162 4.854712 1.482061 7.456143 3.813230 2.883038 1.538840 5.087972 6.200726 2.439621 0.000000 4.311784 2.473166 6.684583 1.483666 3.806739 4.752121 5.629165 1.535837 2.886786 5.614924 6.372265 0.000000 4.854709 2.470175 7.455869 1.482184 3.813058 5.087835 6.200845 2.883033 1.538796 6.371767 7.290514 2.439562 0.000000 4.282079 6.517832 1.474241 8.947884 5.732276 3.809328 3.810996 6.781644 7.882774 2.459476 2.457347 7.765703 8.741771 0.000000 6.518002 4.282162 8.947793 1.474254 5.732259 6.781847 7.883136 3.809307 3.811015 7.765442 8.742009 2.459293 2.457362 10.051850 0.000000 2.093993 2.165696 4.801937 4.629628 1.120039 3.397540 2.554845 2.708870 2.929249 4.566430 3.980444 4.179656 4.326595 6.191610 6.100631 0.000000 2.165725 2.093854 4.629513 4.801852 1.120050 2.708252 2.929456 3.397705 2.554516 4.179171 4.326720 4.566542 3.980111 6.100503 6.191411 1.803550 0.000000 2.101796 2.590076 3.439690 4.833807 2.631612 1.103654 3.383459 3.392523 3.696260 2.184642 3.870793 4.047373 4.302468 4.633120 5.903940 3.691152 2.887275 0.000000 2.153989 3.549203 2.760157 6.223505 2.813563 1.119559 2.740540 4.607615 4.491672 2.172030 3.311904 5.575723 5.479219 4.098488 7.422461 3.731428 2.597020 1.804011 0.000000 2.162812 4.235493 2.761431 7.097373 2.835677 2.753257 1.119241 4.981542 5.236594 3.320574 2.169798 6.385670 6.586843 4.096521 8.499703 2.951541 2.852748 3.753132 2.576061 0.000000 2.116491 3.932057 3.434589 6.513314 2.674716 3.396049 1.106715 4.170195 5.054363 3.877080 2.174770 5.676985 6.355015 4.622551 7.931967 2.269236 3.262312 4.204079 3.751973 1.802487 0.000000 2.590343 2.101803 4.833529 3.439650 2.632110 3.392488 3.697049 1.103655 3.383494 4.046703 4.302840 2.184563 3.870591 5.903708 4.632907 2.888465 3.691471 3.149735 4.363545 4.623548 3.707515 0.000000 3.548960 2.154072 6.222881 2.760443 2.813693 4.607371 4.491727 1.119552 2.741188 5.574920 5.478905 2.171954 3.312378 7.421865 4.098766 2.597524 3.731802 4.363402 5.347313 5.251037 4.172997 1.803978 0.000000 4.235398 2.162838 7.097066 2.761819 2.835385 4.981117 5.236615 2.753992 1.119241 6.385136 6.586843 3.321090 2.169862 8.499488 4.096905 2.852491 2.951073 4.622853 5.250706 5.517445 5.111530 3.753891 2.577482 0.000000 3.931873 2.116411 6.512809 3.434595 2.674514 4.169482 5.054314 3.396143 1.106737 5.676123 6.354820 3.877028 2.174579 7.931427 4.622403 3.262176 2.268910 3.706177 4.172699 5.111436 5.293282 4.204023 3.752688 1.802357 0.000000 3.428393 5.010356 2.114855 7.245518 4.627389 2.173223 3.876091 5.556329 6.212255 1.106498 3.390873 6.241456 6.829265 2.665630 8.217177 5.492271 4.831326 2.547010 2.465331 4.115941 4.916474 4.924054 6.464991 7.072874 6.140385 0.000000 2.759289 4.323787 2.161916 6.373213 4.074434 2.172696 3.325447 4.417053 5.727269 1.120719 2.750108 5.144116 6.302007 2.775740 7.365892 4.763220 4.682874 2.473363 3.093714 4.032392 4.122431 3.558960 5.264160 6.465993 5.973747 1.802107 0.000000 2.751546 4.890493 2.161540 7.217970 4.075719 3.317249 2.172945 4.791882 6.316842 2.748438 1.120860 6.001309 7.275555 2.777208 8.440694 4.163713 4.817898 4.111301 4.021262 3.090338 2.461533 3.858646 5.150472 6.671202 6.653303 3.758731 2.583331 0.000000 3.425687 5.805754 2.114046 8.446010 4.637823 3.874122 2.175162 6.048420 7.091330 3.391750 1.106633 7.390715 8.265304 2.662605 9.764629 4.639437 5.051970 4.911428 4.109032 2.458632 2.527638 5.285100 6.321303 7.385853 7.198342 4.212338 3.759607 1.803175 0.000000 5.010572 3.428397 7.245602 2.114821 4.627406 5.556834 6.212694 2.172962 3.876003 6.241491 6.829608 1.106508 3.390874 8.217436 2.665771 4.831512 5.492191 4.924883 6.465697 7.073226 6.141012 2.546807 2.464631 4.116289 4.916342 6.914726 5.616522 6.294828 7.814903 0.000000 4.324972 2.760225 6.374042 2.161912 4.075429 4.418438 5.728614 2.172942 3.325956 5.144806 6.303133 1.120716 2.750309 7.366721 2.775145 4.683978 4.764010 3.560585 5.265929 6.467151 5.975227 2.473276 3.093779 4.033200 4.122816 5.617115 4.633880 5.955083 7.378325 1.802011 0.000000 4.890559 2.751627 7.217720 2.161591 4.075647 4.791850 6.317007 3.317033 2.172927 6.000826 7.275561 2.748229 1.120851 8.440429 2.777019 4.817862 4.163456 3.858346 5.151057 6.671181 6.653535 4.110748 4.021477 3.090370 2.461307 6.294492 5.954019 7.301039 8.297346 3.758681 2.583392 0.000000 5.805665 3.425652 8.445646 2.114175 4.637553 6.048118 7.091343 3.874216 2.175116 7.390117 8.265226 3.391720 1.106629 9.764299 2.662720 5.051720 4.638980 5.284506 6.321411 7.385746 7.198423 4.911345 4.109724 2.458576 2.527422 7.814470 7.377143 8.297286 9.204728 4.212398 3.759705 1.803147 0.000000 4.882163 7.237130 2.120421 9.773854 6.290953 4.595665 4.094023 7.516986 8.580023 3.412042 2.695577 8.611630 9.552069 1.105203 10.940744 6.612929 6.610752 5.523634 4.751028 4.235322 4.782154 6.646458 8.049356 9.109647 8.598714 3.663959 3.791068 3.124651 2.423401 9.046268 8.299194 9.320037 10.551212 0.000000 4.577642 6.679904 2.178032 8.884014 6.049773 4.231749 4.235595 6.704248 8.112394 2.799259 2.799445 7.592295 8.857981 1.120540 9.914816 6.464776 6.587907 4.916483 4.761065 4.760962 4.908401 5.724895 7.337971 8.716061 8.301781 3.096369 2.648870 2.652970 3.095974 7.907333 7.179073 8.573466 9.923233 1.800155 0.000000 4.882667 6.980358 2.119133 9.356360 6.287482 4.092595 4.596133 7.354385 8.285740 2.697092 3.409068 8.217028 9.057895 1.105165 10.387562 6.884515 6.539913 4.798171 4.239910 4.749070 5.514817 6.528150 8.098073 9.003681 8.242881 2.426321 3.122569 3.791947 3.660239 8.730399 7.692226 8.629096 10.064242 1.787848 1.799514 0.000000 6.980787 4.882917 9.356593 2.119166 6.287683 7.354917 8.286400 4.092794 4.596252 8.217117 9.058466 2.697138 3.409132 10.387938 1.105160 6.540285 6.884527 6.528801 8.098910 9.004204 8.243747 4.798284 4.240232 4.749602 5.514786 8.730437 7.691767 8.629705 10.064919 2.426698 3.122080 3.791837 3.660329 11.266450 10.141998 10.784371 0.000000 7.237200 4.882180 9.773622 2.120420 6.290847 7.516941 8.580297 4.595760 4.094000 8.611173 9.552223 3.411899 2.695458 10.940590 1.105192 6.610819 6.612606 6.646318 8.049683 9.109768 8.599192 5.523552 4.751638 4.235672 4.781918 9.045807 8.298191 9.320246 10.551477 3.664154 3.790481 3.124247 2.423384 11.808144 10.867320 11.265879 1.787864 0.000000 6.679691 4.577394 8.883487 2.177926 6.049416 6.704106 8.112349 4.231231 4.235337 7.591618 8.857773 2.798697 2.799288 9.914346 1.120547 6.587710 6.464223 5.724815 7.338326 8.715811 8.301929 4.915608 4.760871 4.761070 4.907936 7.906647 7.177896 8.573306 9.923094 3.096296 2.647747 2.652560 3.096038 10.866974 9.768656 10.141146 1.799580 1.800157 0.000000 C11H24N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:14,15,10,11,12,13,6,7,8,9,5,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(12,13)(14,15)/rA:39NNNNCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1s2;s1;s1;s2;s2;s3s6;s3s7;s4s8;s4s9;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5186407 0.2358900 0.2258079 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= 9591 NPrTT= 47358 LenC2= 8691 LenP2D= 28242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 2.52D-03 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 194 194 194 194 194 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -651.377950029764 -651.452072461813 -0.074122432050 -651.615742351244 -0.163669889431 -651.618120256279 -0.002377905035 -651.622980263220 -0.004860006941 -651.623018327457 -0.000038064237 -651.623027237870 -0.000008910413 -651.623023855742 0.000003382128 -651.623024273840 -0.000000418097 -651.623024240086 0.000000033754 -651.623024325193 -0.000000085108 -651.623024326332 -0.000000001138 -651.623024326390 -0.000000000059 -651.623024326423 -0.000000000033 -651.623024326 14 6.482884338478e+02 -3.678633185319e+03 1.296930136119e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153703. IVT= 138952 IEndB= 138952 NGot= 402653184 MDV= 208439682 LenX= 208439682 LenY= 208400037 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= 19701 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652592 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198026071. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 8.20D-15 1.00D-09 XBig12= 1.36D+02 3.13D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 8.20D-15 1.00D-09 XBig12= 7.60D+00 4.27D-01. 117 vectors produced by pass 2 Test12= 8.20D-15 1.00D-09 XBig12= 2.94D-02 2.07D-02. 117 vectors produced by pass 3 Test12= 8.20D-15 1.00D-09 XBig12= 1.13D-05 3.71D-04. 50 vectors produced by pass 4 Test12= 8.20D-15 1.00D-09 XBig12= 5.32D-10 2.19D-06. 3 vectors produced by pass 5 Test12= 8.20D-15 1.00D-09 XBig12= 1.89D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 521 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.098 0.001 133.416 -4.742 -0.002 126.180 234.434 0.001 216.963 -3.547 -0.005 217.468 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2283.300S 2017-07-20T23:09:48.000+02:00 -13.98071 -13.98070 -13.98046 -13.98045 -9.93717 -9.91192 -9.91192 -9.91042 -9.91042 -9.90787 -9.90787 -9.90434 -9.90434 -9.90255 -9.90253 -0.86162 -0.84346 -0.82238 -0.79529 -0.68103 -0.68025 -0.66777 -0.63801 -0.59461 -0.57028 -0.57020 -0.55836 -0.53273 -0.48217 -0.47927 -0.44614 -0.43607 -0.41673 -0.40588 -0.40401 -0.40332 -0.39997 -0.39687 -0.38332 -0.37346 -0.36573 -0.36301 -0.34405 -0.34271 -0.34235 -0.32261 -0.32236 -0.31641 -0.30386 -0.29780 -0.29659 -0.28972 -0.28444 -0.28356 -0.27637 -0.16260 -0.15851 -0.15570 -0.15499 0.07762 0.08067 0.08177 0.09122 0.09974 0.10599 0.11237 0.11682 0.12462 0.12501 0.12871 0.13738 0.14250 0.14798 0.15194 0.15206 0.15818 0.15919 0.16512 0.16785 0.17838 0.17929 0.18200 0.18510 0.18988 0.19563 0.19796 0.19837 0.19929 0.20702 0.21824 0.22059 0.22389 0.22451 0.23312 0.23903 0.24463 0.24525 0.24906 0.26088 0.26331 0.26342 0.29716 0.30082 0.31366 0.32104 0.32737 0.33975 0.35034 0.35606 0.35929 0.36382 0.36733 0.36920 0.36982 0.37727 0.39560 0.40527 0.40660 0.41770 0.42307 0.42509 0.44494 0.46572 0.47518 0.49075 0.50118 0.50610 0.53143 0.55695 0.58431 0.58670 0.62736 0.63547 0.65977 0.66114 0.71878 0.77099 0.79190 0.82447 0.82472 0.84844 0.85763 0.87749 0.87925 0.91409 0.92133 0.93073 0.94092 0.94177 0.95001 0.96210 0.98247 0.99218 1.00038 1.01740 1.03161 1.04218 1.04749 1.06615 1.07035 1.07751 1.11421 1.13092 1.15583 1.15586 1.16430 1.16647 1.17493 1.19284 1.21072 1.21425 1.22215 1.22512 1.24702 1.24719 1.27875 1.33290 1.50503 1.50553 1.52089 1.53091 1.57018 1.63511 22.48309 22.52117 22.56870 22.58283 22.58939 22.59060 22.60622 22.63373 22.65140 22.67768 22.69017 31.53613 31.53626 31.55563 31.56180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 N N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.096197 -0.096195 -0.064451 -0.064478 -0.301924 -0.342380 -0.364662 -0.342309 -0.364664 -0.386555 -0.372813 -0.386617 -0.372786 -0.614939 -0.614918 0.185005 0.184986 0.231924 0.183221 0.186336 0.202847 0.231911 0.183226 0.186355 0.202827 0.204480 0.184574 0.183269 0.202836 0.204504 0.184569 0.183264 0.202841 0.220805 0.185777 0.221873 0.221890 0.220808 0.185759 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 N N N N C C C C C C C C C C C -0.096197 -0.096195 -0.064451 -0.064478 0.068067 0.072765 0.024521 0.072828 0.024517 0.002499 0.013293 0.002456 0.013318 0.013516 0.013540 0.00000 6.75780954e-05 -8.51066858e-02 -2.93973997e-04 1.80098434e+02 1.27753102e-03 1.33416253e+02 -4.74171912e+00 -2.22385304e-03 1.26180322e+02 0.0007 0.0009 0.0010 5.2383 12.6759 23.1874 41.3080 48.7099 60.1345 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.3047 48.5335 60.1215 110.3283 128.0672 205.6618 210.4605 224.8644 225.4219 232.9966 261.9217 282.6194 301.5874 314.8541 333.6025 352.8320 362.2098 388.6659 399.1265 433.7125 481.6212 491.2834 507.0914 612.1339 620.5787 748.3110 750.1293 785.4852 785.8547 851.1917 851.2810 906.3677 931.1553 1007.1198 1007.8822 1015.9894 1018.6390 1027.4998 1050.7261 1052.3747 1068.0349 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