Gaussian 09 GINC-KIMIK2108 CBGUSER 000008048 EM64L-G09RevD.01 16-Apr-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 176.12719999999996 0 1 AuxInfo=1/0/N:11,14,9,13,7,5,3,4,6,8,10,12,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s1;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7927.inp" -scrdir="/scratch/" chk=000008048.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 14 34 35 36 37 38 1.3637 1.4311 1.2242 1.5306 1.5303 1.0966 1.0967 1.5297 1.0969 1.0967 1.5313 1.0971 1.0972 1.5286 1.0969 1.0968 1.5291 1.0972 1.0973 1.5239 1.0973 1.0975 1.5212 1.0961 1.0959 1.5071 1.0954 1.0955 1.0947 1.0946 1.0947 1.5139 1.0957 1.0958 1.095 1.095 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 31 31 32 1 1 2 1 1 1 14 14 34 13 13 13 36 36 37 1 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 13 13 13 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 2 10 10 14 34 35 34 35 35 36 37 38 37 38 38 115.4921 111.2068 109.75 109.6301 109.5677 109.4113 107.1867 111.3283 109.5074 109.6185 109.4783 109.6573 107.1573 113.4321 109.2634 109.2036 109.0879 108.8834 106.754 111.338 109.6554 109.452 109.4762 109.6814 107.1436 113.4343 109.1622 108.8135 109.1728 109.3182 106.7212 111.3492 109.6402 109.3508 109.8675 109.8047 106.7159 111.3604 109.7867 109.7895 109.1224 109.4237 107.2648 110.7075 109.9239 110.1437 108.5228 108.2605 109.2374 111.0271 110.2391 110.9882 108.0692 108.3283 108.0829 126.2712 109.9489 123.7729 109.0096 109.4711 109.4659 109.7522 109.7476 109.3803 110.6018 110.605 110.9569 106.8722 108.8408 108.8501 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 1 1 1 34 34 34 35 35 35 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 2 10 14 34 35 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 38 0.0045 -179.0567 -179.9966 59.9417 -59.9437 178.6919 57.4879 -59.8041 -59.9079 178.888 61.5961 57.5687 -63.6354 179.0727 -178.728 59.3331 -57.0952 59.7654 -62.1735 -178.6018 -57.4766 -179.4155 64.1562 -178.6266 -57.3193 59.9452 -57.4055 63.9018 -178.8337 59.892 -178.8006 -61.5362 178.9733 56.9975 -59.1174 -58.9902 179.034 62.9191 57.1616 -64.8142 179.0709 -178.6415 59.5611 -57.1191 59.9467 -61.8508 -178.531 -57.347 -179.1444 64.1754 177.0454 56.0799 -61.6079 -60.9847 178.0498 60.362 55.4178 -65.5477 176.7645 178.3294 -61.7854 58.629 -60.0052 59.8801 -179.7055 57.0716 176.9568 -62.6288 -60.4084 179.8631 60.1425 60.9453 -58.7833 -178.5039 178.0319 58.3034 -61.4172 177.5397 -1.5498 56.8185 -122.271 -61.6358 119.2747 -59.1075 59.0952 -179.9992 60.7805 178.9832 -60.1112 -178.9864 -60.7838 60.1218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 43144 LenC2= 6913 LenP2D= 21917. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.29D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00289 0.00346 0.00358 0.00366 0.00374 0.00376 0.00400 0.00473 0.00568 0.00588 0.02249 0.03451 0.03453 0.03457 0.03467 0.03520 0.03544 0.03603 0.03795 0.04510 0.04664 0.04808 0.04811 0.04814 0.04826 0.04856 0.04868 0.05051 0.05210 0.05533 0.05613 0.05700 0.05778 0.06105 0.08322 0.08406 0.08432 0.08453 0.08458 0.08460 0.08469 0.09547 0.10771 0.12208 0.12264 0.12269 0.12292 0.12295 0.12299 0.12603 0.13312 0.13556 0.15950 0.15996 0.16002 0.16041 0.16121 0.16414 0.20508 0.21475 0.21897 0.21904 0.21906 0.21914 0.21964 0.22060 0.22940 0.23172 0.24918 0.27524 0.29273 0.29361 0.29422 0.29498 0.29502 0.29798 0.29845 0.30247 0.30852 0.31246 0.33951 0.33973 0.33987 0.33993 0.33999 0.34004 0.34019 0.34033 0.34041 0.34049 0.34056 0.34068 0.34102 0.34125 0.34136 0.34147 0.34181 0.34205 0.34272 0.34278 0.34296 0.34359 0.34558 0.35859 0.39176 0.50075 0.92297 RFO step: Lambda=-1.25953688D-08. 1 2 3 0.00189177 0.00000249 0.00000000 0.00000151 0.00000020 0.00000020 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 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 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 2.64645 2.82696 2.36716 2.92011 2.92051 2.09822 2.09825 2.92011 2.09755 2.09765 2.92043 2.09813 2.09809 2.91832 2.09866 2.09847 2.92148 2.09829 2.09828 2.91161 2.09122 2.09242 2.91803 2.09626 2.09620 2.87344 2.09523 2.09194 2.09106 2.08943 2.09105 2.88248 2.08861 2.08842 2.08529 2.08519 2.08887 2.02573 1.97800 1.90751 1.90736 1.90653 1.90653 1.85380 1.97711 1.90758 1.90746 1.90667 1.90732 1.85364 1.97822 1.90715 1.90689 1.90693 1.90692 1.85359 1.97127 1.90499 1.90535 1.91113 1.91290 1.85452 1.97840 1.90816 1.90822 1.90579 1.90556 1.85356 1.95872 1.91884 1.91605 1.90795 1.90989 1.84916 1.97175 1.90473 1.90483 1.91236 1.91235 1.85409 1.97538 1.92941 1.94162 1.88007 1.88963 1.84175 1.93641 1.94748 1.93650 1.88152 1.87764 1.88151 2.14310 1.92754 2.21252 1.86309 1.89158 1.89076 1.96504 1.96548 1.88538 1.93592 1.93576 1.91728 1.89093 1.89125 1.89148 0.00874 -3.12610 -3.14139 1.02103 -1.02055 3.13960 1.00925 -1.01250 -1.01285 3.13998 1.11824 1.00899 -1.12136 3.14008 -3.14094 1.01112 -1.01001 1.01097 -1.12016 -3.14129 -1.00987 -3.14099 1.12106 -3.14046 -1.01022 1.00997 -1.00961 1.12063 3.14082 1.01156 -3.14139 -1.12120 -3.14119 1.01148 -1.01092 -1.00993 -3.14045 1.12034 1.01109 -1.11943 3.14136 -3.14094 1.01473 -1.01292 1.01546 -1.11205 -3.13970 -1.01242 -3.13994 1.11559 -3.14084 1.01041 -1.00884 -1.00901 -3.14094 1.12300 1.01060 -1.12134 -3.14058 -3.10946 -0.99871 1.04156 -0.97574 1.13500 -3.10791 1.04220 -3.13024 -1.08997 -1.04129 -3.13974 1.04495 1.08636 -1.01209 -3.11058 3.11411 1.01566 -1.08283 -3.02813 0.12055 1.11662 -2.01789 -0.86719 2.28149 -1.05262 1.04954 3.14015 1.02091 3.12308 -1.06951 -3.12540 -1.02323 1.06737 -0.00003 -0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00008 -0.00006 -0.00062 -0.00019 -0.00016 -0.00062 -0.00019 -0.00016 -0.00064 -0.00021 -0.00018 0.00023 0.00022 0.00021 0.00024 0.00023 0.00022 0.00023 0.00022 0.00021 -0.00339 -0.00368 -0.00387 -0.00416 -0.00384 -0.00413 -0.00020 -0.00014 -0.00020 -0.00016 -0.00010 -0.00016 -0.00017 -0.00011 -0.00017 2.64635 2.82692 2.36724 2.92010 2.92052 2.09823 2.09825 2.92010 2.09755 2.09765 2.92043 2.09813 2.09808 2.91833 2.09866 2.09848 2.92148 2.09829 2.09828 2.91159 2.09124 2.09240 2.91804 2.09626 2.09620 2.87344 2.09518 2.09201 2.09106 2.08942 2.09105 2.88248 2.08860 2.08845 2.08528 2.08518 2.08887 2.02572 1.97804 1.90751 1.90735 1.90653 1.90652 1.85378 1.97712 1.90758 1.90746 1.90669 1.90730 1.85362 1.97823 1.90714 1.90690 1.90694 1.90692 1.85358 1.97131 1.90501 1.90533 1.91113 1.91288 1.85451 1.97840 1.90816 1.90822 1.90579 1.90556 1.85356 1.95873 1.91882 1.91610 1.90798 1.90981 1.84916 1.97178 1.90472 1.90482 1.91236 1.91235 1.85408 1.97537 1.92969 1.94140 1.88026 1.88941 1.84174 1.93639 1.94748 1.93650 1.88153 1.87764 1.88152 2.14308 1.92761 2.21248 1.86310 1.89157 1.89074 1.96512 1.96545 1.88534 1.93594 1.93570 1.91725 1.89100 1.89126 1.89148 0.00856 -3.12656 3.14104 1.02017 -1.02134 3.14001 1.00963 -1.01209 -1.01242 3.14038 1.11865 1.00939 -1.12099 3.14047 -3.14093 1.01112 -1.01000 1.01096 -1.12018 -3.14130 -1.00985 -3.14099 1.12108 -3.14003 -1.00976 1.01042 -1.00915 1.12112 3.14130 1.01199 -3.14092 -1.12075 -3.14129 1.01138 -1.01102 -1.01004 -3.14055 1.12023 1.01098 -1.11953 3.14125 -3.14013 1.01551 -1.01216 1.01623 -1.11132 -3.13899 -1.01163 -3.13918 1.11634 -3.14089 1.01034 -1.00889 -1.00906 -3.14101 1.12295 1.01054 -1.12142 -3.14064 -3.11007 -0.99890 1.04140 -0.97636 1.13482 -3.10807 1.04156 -3.13045 -1.09015 -1.04107 -3.13952 1.04516 1.08660 -1.01186 -3.11036 3.11434 1.01589 -1.08262 -3.03152 0.11686 1.11275 -2.02205 -0.87103 2.27735 -1.05282 1.04941 3.13995 1.02075 3.12298 -1.06967 -3.12556 -1.02334 1.06720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000006 0.009758 0.001892 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.378813e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 12 13 12 4 5 15 16 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 33 14 34 35 36 37 38 1.4004 1.496 1.2526 1.5453 1.5455 1.1103 1.1103 1.5453 1.11 1.11 1.5454 1.1103 1.1103 1.5443 1.1106 1.1105 1.546 1.1104 1.1104 1.5408 1.1066 1.1073 1.5442 1.1093 1.1093 1.5206 1.1088 1.107 1.1065 1.1057 1.1065 1.5253 1.1052 1.1051 1.1035 1.1034 1.1054 -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 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 12 4 4 4 5 5 15 3 3 3 6 6 17 3 3 3 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 9 9 9 31 31 32 1 1 2 1 1 1 14 14 34 13 13 13 36 36 37 1 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 13 13 13 13 13 13 14 14 14 14 14 14 13 5 15 16 15 16 16 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 31 32 33 32 33 33 2 10 10 14 34 35 34 35 35 36 37 38 37 38 38 116.0655 113.3311 109.2925 109.2834 109.2363 109.236 106.2147 113.28 109.2961 109.2894 109.2444 109.2812 106.2057 113.3439 109.2719 109.2567 109.2588 109.2585 106.2028 112.9457 109.1479 109.1683 109.4998 109.6013 106.2563 113.3538 109.3294 109.3327 109.1939 109.1807 106.2009 112.2265 109.9412 109.7817 109.3176 109.4284 105.9489 112.9732 109.1327 109.1387 109.5699 109.5698 106.2315 113.1808 110.5472 111.2468 107.7202 108.2678 105.5245 110.9479 111.5823 110.9533 107.8033 107.5809 107.8025 122.7909 110.4398 126.768 106.7473 108.3797 108.3326 112.5883 112.6135 108.0244 110.9203 110.9107 109.8522 108.3424 108.3606 108.3739 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 5 5 5 15 15 15 16 16 16 4 4 4 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 29 29 30 30 1 1 1 34 34 34 35 35 1 1 1 1 1 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 13 13 12 12 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 2 10 14 34 35 6 17 18 6 17 18 6 17 18 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 31 32 33 31 32 33 31 32 33 1 2 1 2 1 2 36 37 38 36 37 38 36 37 0.5008 -179.1125 180.0117 58.5005 -58.4733 179.8858 57.8258 -58.0118 -58.0322 179.9078 64.0702 57.8108 -64.2492 179.9132 -179.9626 57.9329 -57.8695 57.9241 -64.1804 -179.9828 -57.8612 -179.9657 64.2319 -179.935 -57.8815 57.8669 -57.8462 64.2073 179.9558 57.958 -179.9885 -64.24 -179.9767 57.9535 -57.9213 -57.8648 -179.9347 64.1905 57.9312 -64.1387 179.9865 -179.9626 58.1396 -58.0361 58.1817 -63.716 -179.8917 -58.0077 -179.9054 63.9188 -179.9571 57.8921 -57.8021 -57.8118 -179.9626 64.3432 57.9029 -64.2479 -179.9421 -178.1587 -57.2217 59.6771 -55.906 65.031 -178.0702 59.7136 -179.3494 -62.4506 -59.6617 -179.8939 59.8713 62.2437 -57.9885 -178.2233 178.4253 58.1931 -62.0417 -173.499 6.9067 63.9775 -115.6167 -49.6862 130.7196 -60.3107 60.1345 179.9171 58.4939 178.9391 -61.2782 -179.072 -58.6269 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.12719999999996 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|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 1.13232 0.85931 0.94964 0.87522 0.99581 1.19733 1.26311 0.11391 0.37890 0.45999 1.13248 0.85920 0.97484 0.84208 1.31778 1.07116 1.01136 0.43806 0.19861 0.37032 1.17427 0.81419 0.72519 0.60205 0.86919 0.88385 0.92062 0.04968 0.14040 0.21846 1.17426 0.81419 0.72505 0.60367 0.86782 0.88363 0.92247 0.04757 0.13762 0.22026 1.17427 0.81419 0.72524 0.60198 0.86858 0.88406 0.92048 0.04435 0.14331 0.20935 1.17426 0.81419 0.72411 0.60506 0.87114 0.88491 0.91947 0.04738 0.13809 0.20792 1.17427 0.81421 0.72630 0.59623 0.86832 0.88341 0.91985 0.03869 0.14092 0.19933 1.17424 0.81422 0.72420 0.60347 0.85619 0.88959 0.93418 0.04614 0.10625 0.23986 1.17426 0.81426 0.72628 0.58837 0.86362 0.88764 0.92356 0.04683 0.13887 0.20748 1.17419 0.81413 0.72698 0.63001 0.86689 0.90640 0.93643 0.08745 0.15878 0.23567 1.17422 0.81433 0.72690 0.66851 0.89271 0.90675 0.92243 0.16700 0.19638 0.23230 1.17457 0.81393 0.80478 0.21968 0.87266 0.87369 0.72312 0.04532 0.07748 0.17602 1.17431 0.81426 0.74881 0.57283 0.74071 0.89859 0.98467 0.01446 0.09237 0.19396 1.17418 0.81433 0.72681 0.67173 0.89655 0.90272 0.93811 0.15899 0.16974 0.23005 0.51955 0.27967 0.51943 0.28174 0.51911 0.27845 0.51922 0.27604 0.51934 0.28347 0.51929 0.28562 0.51971 0.28274 0.51964 0.28342 0.51915 0.28806 0.51905 0.29041 0.51695 0.26348 0.51647 0.26224 0.51951 0.28038 0.51954 0.27921 0.51256 0.24223 0.51258 0.24208 0.51565 0.27264 0.51629 0.26637 0.51572 0.27277 0.51822 0.25904 0.51816 0.25897 0.51271 0.25909 0.51268 0.25900 0.51201 0.27320 -0.8195 -1.5420 -0.0333 1.7466 -77.4579 -95.1714 -85.8941 4.7801 0.2127 0.0156 8.7166 -8.9969 0.2804 4.7801 0.2127 0.0156 -205.3565 -1.0779 0.4177 1.8146 2.4037 -1.5256 -19.1203 1.7803 -0.0937 0.3697 -11129.1139 -395.1742 -156.9928 24.5512 5.7079 14.1490 1.2429 -0.6056 -0.3220 -2136.5985 -1967.3058 -78.9551 0.3003 -0.4073 -7.9887 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 0 176.12719999999996 AuxInfo=1/0/N:11,14,9,13,7,5,3,4,6,8,10,12,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s1;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330341 0.000000 7.540884 6.829872 0.000000 6.309625 5.360808 1.545254 0.000000 8.874309 7.897099 1.545469 2.582228 0.000000 4.959975 4.438497 2.581291 1.545255 3.964774 0.000000 10.123292 9.324437 2.582560 3.965499 1.545423 5.163849 0.000000 3.776987 2.909887 3.959955 2.575534 5.157757 1.544309 6.505497 0.000000 11.447808 10.456765 3.966407 5.165362 2.583133 6.511449 1.545980 7.740889 0.000000 2.400134 2.482232 5.142328 3.945728 6.490509 2.561041 7.724883 1.540757 9.057439 0.000000 12.699609 11.852031 5.158976 6.506591 3.961454 7.740262 2.576422 9.066605 1.544156 10.301287 0.000000 1.400441 1.252649 6.472597 5.130587 7.712681 3.925450 9.040455 2.555474 10.295746 1.520559 11.609245 0.000000 1.495965 2.751595 8.897118 7.583684 10.165294 6.326121 11.474071 5.009682 12.748064 3.790341 14.047312 2.457689 0.000000 2.424796 4.241621 9.938477 8.732139 11.292355 7.361323 12.518645 6.198186 13.861671 4.808245 15.093275 3.727988 1.525345 0.000000 7.610159 7.140966 1.110330 2.180453 2.179913 2.811150 2.810931 4.250486 4.253689 5.261370 5.275995 6.656728 9.011133 9.952086 0.000000 7.632453 7.088901 1.110347 2.180348 2.179921 2.809280 2.810440 4.248524 4.253605 5.259151 5.275302 6.642515 9.020527 9.992988 1.776012 0.000000 6.509297 5.291150 2.180234 1.109974 2.810556 2.179565 4.253019 2.801844 5.283049 4.235116 6.686226 5.245155 7.686371 8.921473 3.095942 2.536628 0.000000 6.481312 5.359635 2.180188 1.110029 2.811927 2.180082 4.254275 2.803323 5.284614 4.235948 6.687966 5.261562 7.673725 8.873782 2.535466 3.095862 1.775368 0.000000 8.998660 7.897459 2.180340 2.811191 1.110284 4.253634 2.180130 5.276307 2.811305 6.672269 4.250676 7.801746 10.234092 11.403808 2.535440 3.095653 3.133626 2.583976 0.000000 9.016877 7.849629 2.180125 2.810446 1.110260 4.251857 2.180108 5.274030 2.811809 6.669904 4.250558 7.788924 10.241671 11.438883 3.095480 2.535555 2.581707 3.134934 1.775767 0.000000 5.101715 4.829848 2.807783 2.178752 4.249634 1.110566 5.278763 2.182483 6.687260 2.791948 7.815361 4.202828 6.501830 7.438386 3.133183 2.578066 2.533659 3.094740 4.785334 4.441349 0.000000 5.064996 4.904358 2.807950 2.178940 4.251051 1.110461 5.280227 2.183716 6.689093 2.792117 7.817386 4.222525 6.486072 7.380158 2.580335 3.130313 3.094452 2.534711 4.445184 4.784985 1.776776 0.000000 10.192739 9.516714 2.812630 4.254533 2.181107 5.282724 1.110366 6.686134 2.179837 7.804243 2.802010 9.163891 11.571022 12.563004 3.135685 2.583421 4.447200 4.789550 3.096369 2.536312 5.161483 5.459791 0.000000 10.176242 9.555992 2.812428 4.254808 2.181145 5.283773 1.110361 6.687647 2.179662 7.805881 2.802517 9.174477 11.563974 12.530667 2.583745 3.134533 4.788665 4.448347 2.536728 3.096370 5.459854 5.164077 1.775892 0.000000 4.095119 2.773560 4.256432 2.813484 5.284583 2.185228 6.693102 1.106627 7.828589 2.174080 9.204837 2.772153 5.156458 6.454736 4.791657 4.450436 2.583808 3.134191 5.462947 5.165513 2.543404 3.101070 6.819060 7.046858 0.000000 4.052044 2.901479 4.254109 2.810439 5.282688 2.183654 6.691654 1.107263 7.827204 2.175983 9.203899 2.803586 5.139040 6.390676 4.449765 4.788006 3.129616 2.581797 5.165759 5.459041 3.099360 2.544186 7.044147 6.819155 1.767497 0.000000 11.541848 10.454757 4.251466 5.281073 2.809286 6.688588 2.178247 7.817887 1.109294 9.185920 2.182307 10.360131 12.800465 13.949961 4.443504 4.785304 5.459635 5.164612 2.580636 3.133124 7.037157 6.811294 3.093516 2.532954 7.947800 7.746393 0.000000 11.555974 10.418220 4.251333 5.280301 2.808664 6.687405 2.178300 7.816062 1.109261 9.184137 2.182280 10.350251 12.806334 13.978611 4.785248 4.444086 5.162241 5.460325 3.131232 2.580534 6.808230 7.037752 2.533877 3.093416 7.746045 7.944381 1.774511 0.000000 2.670253 3.136807 5.268441 4.245852 6.679498 2.799112 7.811268 2.191443 9.195457 1.108750 10.367071 2.137220 4.070079 4.912995 5.443725 5.148783 4.445109 4.781485 7.033468 6.807236 2.570818 3.115759 7.732183 7.931653 2.554342 3.101313 9.453018 9.286128 0.000000 2.568234 3.215410 5.300400 4.269382 6.708130 2.828417 7.844738 2.198997 9.226266 1.107008 10.401353 2.143091 4.008589 4.794070 5.184235 5.478685 4.801118 4.460130 6.832605 7.058060 3.154048 2.603904 7.967458 7.767979 3.104152 2.548619 9.314398 9.480981 1.764034 0.000000 12.780151 12.070320 5.315742 6.722620 4.283073 7.858985 2.841766 9.234861 2.197865 10.400446 1.106540 11.751102 14.158421 15.141886 5.198330 5.493628 7.072355 6.846542 4.473286 4.813962 7.977831 7.778664 3.162168 2.614588 9.500326 9.332134 2.548841 3.108359 10.497116 10.382563 0.000000 13.623412 12.661497 6.099676 7.362341 4.782003 8.671573 3.540370 9.937096 2.205218 11.227914 1.105678 12.490588 14.940224 16.030444 6.265888 6.265973 7.465732 7.467112 4.939507 4.940311 8.786290 8.788071 3.819412 3.818819 10.022512 10.021229 2.530603 2.531872 11.327012 11.359366 1.787487 0.000000 12.794819 12.039826 5.317423 6.723447 4.283813 7.859784 2.843483 9.234864 2.197932 10.400686 1.106537 11.743970 14.165460 15.170351 5.497159 5.199369 6.845097 7.074790 4.814699 4.472528 7.777421 7.980945 2.615958 3.165789 9.332489 9.499479 3.108400 2.547580 10.348138 10.535167 1.785647 1.787476 0.000000 2.121828 2.697308 9.087757 7.734426 10.301001 6.555595 11.642565 5.188841 12.874709 4.106023 14.201917 2.711928 1.105243 2.200763 9.329925 9.152594 7.679352 7.888342 10.418407 10.259203 6.648077 6.887921 11.694180 11.833801 5.099574 5.409009 12.966410 12.838662 4.251525 4.578917 14.396095 15.069530 14.282019 0.000000 2.121147 2.690216 9.056510 7.681231 10.246146 6.536541 11.605104 5.140343 12.818929 4.114670 14.160715 2.710948 1.105144 2.200997 9.146247 9.309587 7.808603 7.611785 10.195606 10.341637 6.886018 6.661137 11.804636 11.676615 5.321183 5.030409 12.776132 12.892579 4.644084 4.266391 14.255934 15.016798 14.362581 1.788518 0.000000 2.678877 4.666228 9.946511 8.823841 11.348237 7.395090 12.511206 6.353985 13.894822 4.893086 15.075247 4.006572 2.178622 1.103486 9.981449 9.878653 8.987793 9.098617 11.564754 11.475571 7.307238 7.442250 12.458374 12.540128 6.572891 6.724787 14.069501 13.996433 4.746400 4.925109 15.138533 16.039362 15.072257 2.549171 3.114769 0.000000 2.677240 4.661899 9.916711 8.776151 11.297319 7.376959 12.475086 6.313438 13.841977 4.899139 15.035167 4.005140 2.178463 1.103435 9.808524 10.023025 9.097609 8.858839 11.363317 11.548356 7.523129 7.231354 12.560846 12.390487 6.745598 6.423233 13.893173 14.044873 5.099833 4.634339 15.003914 15.988614 15.147346 3.114498 2.550139 1.789304 0.000000 3.398389 4.885498 10.938608 9.683001 12.257370 8.357990 13.520811 7.121808 14.835394 5.798279 16.096999 4.590898 2.166500 1.105381 10.980392 11.013305 9.821323 9.782662 12.337806 12.366441 8.458995 8.413197 13.582321 13.555872 7.301086 7.250923 14.899323 14.922941 5.932511 5.833986 16.164704 17.016241 16.188435 2.551357 2.550895 1.791088 1.791197 0.000000 4.1142362 0.1118580 0.1097531 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= 174 174 174 174 174 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 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= 8778 NPrTT= 43144 LenC2= 6824 LenP2D= 21624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.40D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 173 173 173 173 173 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.850278080470 -620.906570963317 -0.056292882846 -621.162868864900 -0.256297901584 -620.163712281394 0.999156583506 -621.185438995309 -1.021726713915 -621.292239111142 -0.106800115833 -621.294644392763 -0.002405281621 -621.294853019036 -0.000208626273 -621.294875227812 -0.000022208776 -621.295144642462 -0.000269414650 -621.295144570669 0.000000071793 -621.295144768021 -0.000000197353 -621.295144815441 -0.000000047419 -621.295144827050 -0.000000011609 -621.295144827550 -0.000000000500 -621.295144827563 -0.000000000014 -621.295144827572 -0.000000000009 -621.295144828 17 6.189331097759e+02 -3.145739815445e+03 1.056084687724e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 2818572288 MDV= 2660620738 LenX= 2660620738 LenY= 2660584953 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.22413306e-01 -6.06684348e-01 -1.30868256e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001136883 -0.019455372 0.000454005 -0.012037994 0.042863298 0.000469652 0.002871883 0.009624165 -0.000416909 0.000136508 -0.011256152 -0.000314072 0.003487013 -0.004722030 -0.000525124 -0.001923293 0.008813961 -0.000491357 -0.003703748 0.004618786 0.000413623 0.003314854 -0.004708665 0.001749710 -0.002136282 -0.004000142 0.001003508 0.001973750 0.007719566 -0.000208455 0.006031865 0.002332564 -0.000625831 0.027897106 -0.030570657 -0.001568942 -0.030015466 0.009714497 -0.000256357 0.002920067 -0.008338258 0.000089524 -0.000130552 -0.005384412 0.006145999 -0.000268200 -0.005548506 -0.005865364 0.000055604 0.005092671 -0.005778201 -0.000185385 0.005272679 0.005675684 -0.000218321 0.005581778 0.005911493 -0.000790773 0.005505862 -0.006096952 0.001016132 -0.005750498 -0.005818804 0.000285109 -0.005395403 0.006218751 0.000328477 -0.005705080 -0.005918190 0.001154855 -0.005416695 0.006233115 -0.000560306 0.004103971 -0.004068748 -0.000912083 0.004387030 0.003431367 -0.001332200 0.006158327 0.005299790 -0.001152434 0.005476504 -0.006041226 -0.001305471 -0.008016999 -0.002429829 -0.000471827 -0.007862067 0.003197469 0.000846370 -0.004451954 0.005658160 0.007922231 0.002132081 -0.000229909 0.000968689 -0.005351091 -0.005036741 0.001304875 0.007374649 -0.003382846 0.001046248 0.007367469 0.003291097 -0.000918316 -0.002929014 -0.005863856 -0.001166586 -0.002864820 0.005820441 -0.005469279 0.003587959 -0.000125677 0.042863298 0.007912213 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -621.305610572754 -621.305756345674 -0.000145772920 -621.305756868793 -0.000000523119 -621.306062493128 -0.000305624335 -621.306061837896 0.000000655232 -621.306062662172 -0.000000824276 -621.306062655523 0.000000006649 -621.306062669940 -0.000000014417 -621.306062670350 -0.000000000409 -621.306062670363 -0.000000000014 -621.306062670363 0.000000000001 -621.306062670 11 6.180037345931e+02 -3.115393464171e+03 1.041530899063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327091. IVT= 127290 IEndB= 127290 NGot= 2818572288 MDV= 2660620738 LenX= 2660620738 LenY= 2660584953 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798266 -18.755004 -10.022099 -9.953339 -9.909016 -9.894607 -9.890482 -9.888236 -9.884615 -9.884500 -9.883611 -9.882533 -9.882182 -9.876526 -0.999614 -0.922697 -0.733481 -0.719333 -0.703374 -0.686520 -0.654434 -0.614274 -0.578889 -0.553175 -0.522886 -0.510210 -0.506038 -0.495673 -0.439109 -0.437467 -0.425884 -0.414741 -0.397795 -0.395343 -0.376960 -0.370663 -0.365046 -0.357338 -0.350565 -0.347138 -0.344699 -0.326770 -0.326389 -0.311223 -0.305869 -0.301223 -0.296593 -0.293635 -0.283559 -0.280682 -0.274506 -0.272059 -0.268692 -0.255833 -0.250659 -0.221255 -0.039615 0.057857 0.082417 0.086392 0.090971 0.092415 0.099671 0.110125 0.112038 0.125540 0.131275 0.140335 0.144178 0.152818 0.158349 0.159113 0.163060 0.164338 0.172018 0.174459 0.177994 0.180753 0.183064 0.185752 0.190528 0.191094 0.197835 0.199810 0.206730 0.213150 0.218075 0.229747 0.233564 0.239103 0.245494 0.248018 0.251903 0.257306 0.270094 0.271343 0.275608 0.281695 0.284746 0.301250 0.303093 0.306276 0.309763 0.312190 0.331385 0.333549 0.335385 0.345645 0.373917 0.374776 0.377303 0.387505 0.400927 0.420796 0.425375 0.438497 0.455184 0.458590 0.462841 0.480821 0.491525 0.504101 0.505464 0.511450 0.525337 0.544075 0.550391 0.560110 0.596178 0.662546 0.730398 0.738343 0.763378 0.800318 0.833617 0.840891 0.852087 0.871619 0.881927 0.906404 0.930956 0.946804 0.951380 0.977425 0.979911 0.981722 1.000903 1.014897 1.020200 1.030553 1.039298 1.064219 1.072210 1.083260 1.086569 1.088296 1.117420 1.120274 1.131831 1.144257 1.168815 1.173692 1.176604 1.186284 1.202814 1.231514 1.260258 1.283653 1.302019 1.383108 1.458448 1.549690 1.649877 1.733267 22.409631 22.490778 22.504665 22.555226 22.588407 22.614985 22.621048 22.646502 22.667707 22.680762 22.689928 22.695438 41.511316 41.545243 29.115778 29.117143 15.957226 15.959839 15.955819 15.956623 15.958038 15.958099 15.958930 15.958138 15.958125 15.958271 15.958153 15.957732 2.485689 2.814273 1.360735 1.374864 1.449180 1.407923 1.422262 1.466228 1.530217 1.495731 1.412633 1.182426 1.242477 1.677302 1.082080 1.462755 0.877489 0.872293 1.987001 1.019761 1.094843 1.065795 1.257873 1.128708 1.355164 1.189651 1.327121 1.201698 1.076851 1.304076 1.511009 1.303445 1.183249 1.924706 1.190431 1.090479 1.170684 1.043425 1.007490 1.559216 2.243519 2.421201 2.250997 2.171541 1.145247 0.974193 1.077485 0.936023 1.057408 1.093012 1.090913 1.039544 1.101827 1.221246 1.023356 1.393967 1.246667 1.195282 1.021966 1.135295 1.358188 1.129238 1.105252 0.935490 1.050253 1.310752 1.231854 1.317999 1.101740 1.111337 1.871066 1.325517 1.256884 1.581555 1.359006 1.594394 1.635769 1.431090 1.417855 0.996992 1.586574 1.471377 1.436157 1.261263 1.494544 1.379169 1.061653 1.816457 1.053146 1.100168 1.716697 1.551207 1.462912 1.637280 1.892093 1.430306 1.827313 1.933263 1.961374 2.606246 1.400163 2.390995 1.842776 1.772103 2.310332 2.158633 2.478269 2.436797 1.604979 3.190754 2.687520 2.211495 1.163474 1.671862 2.100394 2.288328 2.362885 2.571034 2.156148 2.267775 2.808147 2.875780 2.972438 2.937727 3.042619 2.722495 3.065672 3.118564 3.085801 2.530839 3.006499 3.095906 2.999386 2.969510 3.089940 2.758490 2.529887 2.463905 2.614047 2.588037 2.579383 2.619858 2.596397 2.585732 2.751486 2.612731 2.557644 2.546447 2.571639 2.590219 2.695495 2.745210 2.638849 2.853584 2.726792 2.786575 2.801187 2.842186 5.066081 5.302068 57.406110 57.406517 57.414195 57.415914 57.412858 57.391918 57.397754 57.396788 57.384105 57.375970 57.376474 57.371767 105.850327 105.841694 6.180037345930D+02 PT2281S 2017-04-16T02:24:44.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.225547 -0.215885 -0.397895 -0.396544 -0.385807 -0.386524 -0.361531 -0.388340 -0.371170 -0.536942 -0.701526 0.218760 -0.234976 -0.683211 0.200786 0.198832 0.202443 0.204741 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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|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 1.13243 0.85925 0.95271 0.89891 0.97273 1.18188 1.25504 0.15125 0.39250 0.47059 1.13253 0.85916 0.97662 0.85645 1.31227 1.05203 1.01222 0.44703 0.21425 0.37796 1.17431 0.81421 0.72361 0.61834 0.85941 0.87750 0.91403 0.04884 0.14397 0.20538 1.17431 0.81421 0.72341 0.62011 0.85776 0.87803 0.91616 0.04753 0.14077 0.21188 1.17431 0.81422 0.72386 0.61801 0.85916 0.87761 0.91444 0.04638 0.14265 0.20216 1.17430 0.81422 0.72293 0.62131 0.86007 0.87848 0.91391 0.04619 0.14066 0.19605 1.17432 0.81423 0.72489 0.61170 0.85868 0.87673 0.91359 0.04007 0.13970 0.19916 1.17428 0.81425 0.72331 0.61770 0.84484 0.88442 0.93127 0.04814 0.11112 0.22843 1.17431 0.81428 0.72449 0.60706 0.85269 0.87945 0.91648 0.04754 0.14186 0.19858 1.17424 0.81416 0.72509 0.64998 0.85467 0.89915 0.93240 0.08110 0.15863 0.22708 1.17427 0.81436 0.72499 0.68409 0.88371 0.89903 0.91563 0.16859 0.19856 0.23326 1.17469 0.81392 0.80651 0.25838 0.86094 0.85012 0.70940 0.04262 0.06509 0.18224 1.17444 0.81423 0.75031 0.59860 0.70339 0.89498 0.97613 0.02587 0.09406 0.19390 1.17422 0.81436 0.72615 0.68159 0.89277 0.89275 0.93427 0.16411 0.16205 0.23080 0.51378 0.29499 0.51377 0.29501 0.51360 0.29067 0.51361 0.29118 0.51362 0.29636 0.51361 0.29621 0.51372 0.29659 0.51385 0.29551 0.51356 0.29897 0.51357 0.29901 0.51202 0.26855 0.51262 0.27464 0.51417 0.29080 0.51418 0.29069 0.50645 0.25026 0.50727 0.24757 0.51097 0.27955 0.51141 0.27343 0.51097 0.27948 0.51323 0.26051 0.51321 0.25998 0.50882 0.26196 0.50882 0.26188 0.50739 0.28200 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.267300 -0.240531 -0.379617 -0.384165 -0.372801 -0.368116 -0.353080 -0.377767 -0.356741 -0.516503 -0.696496 0.236090 -0.225930 -0.673071 0.191229 0.191222 0.195727 0.195207 0.190026 0.190178 0.189690 0.190647 0.187476 0.187424 0.219428 0.212736 0.195031 0.195135 0.243291 0.245160 0.209487 0.215159 0.209555 0.226261 0.226818 0.229221 0.229305 0.210617 0.00000 -2.18709970e-01 -6.49740661e-01 6.94968360e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5559 -1.6515 0.1766 1.7515 -76.9392 -95.3054 -86.5984 5.4281 -0.6793 0.9191 9.3418 -9.0244 -0.3174 5.4281 -0.6793 0.9191 -205.6913 -3.8137 4.4549 3.7647 -4.5631 3.5151 -17.9244 0.9548 3.0766 -3.5939 -11406.3951 -411.6810 -161.9024 49.4907 -23.0569 26.3725 12.0555 -17.1071 8.5374 -2225.6226 -2055.7553 -82.2022 16.1174 -11.2131 -4.5957 0 -621.3060627 1.796E-9 1.41E-5 6.9454128,-6.7094374,-0.2359754,4.0356294,-0.5050579,0.6833544 C01 [X(C12H24O2)] -0.21871 -0.6497407 0.0694968 @ -0.000007153 0.000039765 0.000007100 -0.000008402 0.000064881 -0.000010597 -0.000001277 0.000013525 -0.000000278 -0.000001528 -0.000016870 -0.000001989 0.000002868 -0.000003355 -0.000003226 0.000006208 0.000012695 0.000000401 -0.000002807 0.000002426 0.000001452 -0.000000969 -0.000004786 -0.000000610 0.000001889 -0.000007558 -0.000001197 0.000007919 0.000021681 -0.000018358 0.000007366 0.000003764 -0.000001063 -0.000008407 -0.000105337 0.000008609 0.000023965 -0.000028818 -0.000010558 -0.000000843 -0.000019220 0.000005409 0.000000031 -0.000000415 0.000004661 0.000000211 -0.000004234 0.000003722 -0.000001365 -0.000002001 -0.000003724 0.000000984 0.000006989 -0.000005067 -0.000002074 0.000004438 -0.000006869 0.000001148 -0.000004348 -0.000003470 -0.000000853 -0.000003770 0.000004697 -0.000001181 0.000001021 0.000005346 -0.000000086 -0.000003835 0.000004459 0.000001472 0.000004535 0.000002589 -0.000004036 -0.000005348 -0.000005270 -0.000001591 0.000002133 -0.000006961 -0.000000928 0.000005949 -0.000007969 -0.000001293 -0.000003207 -0.000007870 -0.000003613 -0.000011116 0.000012342 -0.000003074 0.000005185 0.000012279 -0.000002061 0.000002366 0.000002058 -0.000002445 -0.000000623 -0.000001773 -0.000000974 -0.000003097 0.000003152 0.000002914 0.000003252 0.000001575 -0.000002545 0.000010646 0.000001303 -0.000000886 0.000003997 0.000006295 0.000003510 0.000014806 0.000004917 -0.000000095 0.000003888 0.000004482 176.12719999999996 AuxInfo=1/0/N:11,14,9,13,7,5,3,4,6,8,10,12,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s1;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2099 CBGUSER 000008048 EM64L-G09RevD.01 16-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C12H24O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:11,14,9,13,7,5,3,4,6,8,10,12,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s1;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20917.inp" -scrdir="/scratch/" chk=000008048-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000008048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000125 0.000029 0.160328 0.027262 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.699242e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 834.5527694586 188 432 188 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:11,14,9,13,7,5,3,4,6,8,10,12,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s1;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330341 0.000000 7.540884 6.829871 0.000000 6.309625 5.360808 1.545253 0.000000 8.874308 7.897099 1.545469 2.582228 0.000000 4.959975 4.438496 2.581291 1.545255 3.964774 0.000000 10.123292 9.324437 2.582560 3.965499 1.545423 5.163849 0.000000 3.776986 2.909886 3.959955 2.575535 5.157757 1.544309 6.505498 0.000000 11.447808 10.456765 3.966408 5.165362 2.583134 6.511450 1.545980 7.740889 0.000000 2.400134 2.482232 5.142327 3.945728 6.490508 2.561041 7.724883 1.540756 9.057439 0.000000 12.699609 11.852031 5.158976 6.506591 3.961455 7.740262 2.576422 9.066606 1.544156 10.301287 0.000000 1.400441 1.252649 6.472596 5.130587 7.712680 3.925450 9.040454 2.555473 10.295746 1.520558 11.609245 0.000000 1.495966 2.751595 8.897118 7.583684 10.165293 6.326121 11.474071 5.009681 12.748064 3.790341 14.047312 2.457690 0.000000 2.424796 4.241622 9.938476 8.732139 11.292355 7.361323 12.518644 6.198186 13.861671 4.808245 15.093275 3.727988 1.525346 0.000000 7.610159 7.140966 1.110330 2.180453 2.179912 2.811150 2.810931 4.250486 4.253689 5.261370 5.275995 6.656728 9.011133 9.952086 0.000000 7.632453 7.088900 1.110347 2.180347 2.179921 2.809280 2.810440 4.248524 4.253606 5.259150 5.275303 6.642514 9.020527 9.992988 1.776012 0.000000 6.509298 5.291151 2.180233 1.109974 2.810555 2.179565 4.253018 2.801845 5.283049 4.235117 6.686226 5.245155 7.686371 8.921473 3.095942 2.536628 0.000000 6.481312 5.359634 2.180188 1.110029 2.811928 2.180083 4.254275 2.803323 5.284615 4.235947 6.687966 5.261562 7.673724 8.873781 2.535467 3.095862 1.775369 0.000000 8.998660 7.897459 2.180341 2.811191 1.110285 4.253634 2.180130 5.276308 2.811305 6.672269 4.250676 7.801746 10.234093 11.403808 2.535440 3.095653 3.133626 2.583977 0.000000 9.016877 7.849628 2.180125 2.810446 1.110260 4.251856 2.180108 5.274030 2.811810 6.669903 4.250558 7.788923 10.241670 11.438882 3.095480 2.535555 2.581706 3.134934 1.775767 0.000000 5.101714 4.829847 2.807783 2.178752 4.249634 1.110565 5.278763 2.182483 6.687261 2.791947 7.815362 4.202827 6.501830 7.438385 3.133183 2.578066 2.533660 3.094741 4.785335 4.441349 0.000000 5.064996 4.904358 2.807949 2.178940 4.251050 1.110461 5.280227 2.183717 6.689093 2.792117 7.817386 4.222525 6.486073 7.380159 2.580335 3.130312 3.094452 2.534711 4.445184 4.784985 1.776776 0.000000 10.192739 9.516714 2.812630 4.254532 2.181107 5.282724 1.110366 6.686135 2.179837 7.804243 2.802010 9.163891 11.571022 12.563004 3.135685 2.583421 4.447200 4.789551 3.096369 2.536312 5.161484 5.459790 0.000000 10.176241 9.555991 2.812428 4.254807 2.181145 5.283773 1.110361 6.687648 2.179662 7.805881 2.802517 9.174476 11.563974 12.530666 2.583745 3.134533 4.788664 4.448347 2.536728 3.096370 5.459854 5.164077 1.775892 0.000000 4.095119 2.773560 4.256432 2.813485 5.284583 2.185229 6.693102 1.106627 7.828590 2.174080 9.204837 2.772152 5.156457 6.454735 4.791657 4.450436 2.583809 3.134190 5.462947 5.165513 2.543404 3.101071 6.819060 7.046858 0.000000 4.052044 2.901479 4.254109 2.810440 5.282688 2.183655 6.691653 1.107263 7.827205 2.175982 9.203899 2.803585 5.139040 6.390676 4.449765 4.788006 3.129617 2.581796 5.165760 5.459041 3.099360 2.544187 7.044148 6.819155 1.767497 0.000000 11.541848 10.454757 4.251467 5.281073 2.809286 6.688589 2.178248 7.817887 1.109295 9.185920 2.182307 10.360131 12.800465 13.949961 4.443505 4.785305 5.459635 5.164613 2.580637 3.133124 7.037158 6.811294 3.093516 2.532954 7.947800 7.746393 0.000000 11.555974 10.418219 4.251333 5.280300 2.808664 6.687405 2.178300 7.816062 1.109261 9.184136 2.182281 10.350250 12.806334 13.978610 4.785247 4.444086 5.162240 5.460325 3.131231 2.580534 6.808231 7.037752 2.533876 3.093416 7.746045 7.944381 1.774511 0.000000 2.670253 3.136807 5.268440 4.245851 6.679497 2.799112 7.811268 2.191443 9.195457 1.108751 10.367071 2.137220 4.070080 4.912995 5.443725 5.148782 4.445109 4.781485 7.033468 6.807235 2.570817 3.115760 7.732183 7.931653 2.554342 3.101313 9.453019 9.286127 0.000000 2.568234 3.215409 5.300399 4.269382 6.708130 2.828417 7.844738 2.198997 9.226266 1.107008 10.401353 2.143091 4.008589 4.794070 5.184235 5.478685 4.801119 4.460129 6.832605 7.058060 3.154047 2.603905 7.967458 7.767978 3.104152 2.548619 9.314398 9.480980 1.764035 0.000000 12.780151 12.070320 5.315743 6.722619 4.283074 7.858985 2.841766 9.234862 2.197865 10.400446 1.106540 11.751102 14.158421 15.141886 5.198330 5.493628 7.072355 6.846543 4.473286 4.813962 7.977831 7.778664 3.162167 2.614589 9.500326 9.332134 2.548841 3.108360 10.497116 10.382563 0.000000 13.623412 12.661496 6.099676 7.362340 4.782002 8.671572 3.540369 9.937096 2.205217 11.227913 1.105677 12.490587 14.940223 16.030443 6.265887 6.265973 7.465731 7.467112 4.939506 4.940311 8.786290 8.788070 3.819411 3.818819 10.022512 10.021228 2.530603 2.531871 11.327011 11.359365 1.787488 0.000000 12.794819 12.039826 5.317424 6.723447 4.283813 7.859784 2.843484 9.234864 2.197932 10.400686 1.106538 11.743970 14.165460 15.170351 5.497159 5.199369 6.845097 7.074790 4.814699 4.472528 7.777421 7.980945 2.615957 3.165789 9.332489 9.499479 3.108400 2.547580 10.348138 10.535167 1.785648 1.787476 0.000000 2.121829 2.697309 9.087757 7.734427 10.301002 6.555596 11.642565 5.188841 12.874710 4.106024 14.201917 2.711929 1.105243 2.200762 9.329925 9.152594 7.679353 7.888342 10.418408 10.259203 6.648077 6.887922 11.694180 11.833801 5.099574 5.409010 12.966411 12.838662 4.251525 4.578918 14.396095 15.069530 14.282019 0.000000 2.121146 2.690216 9.056509 7.681231 10.246145 6.536541 11.605104 5.140343 12.818929 4.114670 14.160715 2.710948 1.105143 2.200997 9.146247 9.309586 7.808604 7.611784 10.195606 10.341637 6.886017 6.661137 11.804636 11.676615 5.321183 5.030409 12.776132 12.892579 4.644084 4.266390 14.255933 15.016797 14.362580 1.788518 0.000000 2.678877 4.666228 9.946511 8.823841 11.348236 7.395089 12.511206 6.353985 13.894822 4.893086 15.075248 4.006572 2.178622 1.103486 9.981448 9.878653 8.987793 9.098616 11.564754 11.475570 7.307237 7.442250 12.458374 12.540128 6.572891 6.724786 14.069501 13.996432 4.746400 4.925109 15.138533 16.039361 15.072257 2.549170 3.114768 0.000000 2.677240 4.661899 9.916710 8.776151 11.297319 7.376959 12.475086 6.313438 13.841977 4.899139 15.035167 4.005140 2.178462 1.103435 9.808523 10.023024 9.097609 8.858838 11.363317 11.548356 7.523129 7.231354 12.560846 12.390486 6.745597 6.423232 13.893173 14.044873 5.099833 4.634339 15.003914 15.988613 15.147346 3.114498 2.550139 1.789305 0.000000 3.398388 4.885498 10.938607 9.683001 12.257370 8.357989 13.520810 7.121807 14.835394 5.798279 16.096999 4.590898 2.166500 1.105382 10.980391 11.013305 9.821323 9.782661 12.337806 12.366440 8.458995 8.413197 13.582321 13.555872 7.301085 7.250923 14.899323 14.922941 5.932511 5.833986 16.164703 17.016240 16.188435 2.551356 2.550894 1.791088 1.791197 0.000000 C12H24O2 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 0 176.12719999999996 AuxInfo=1/0/N:11,14,9,13,7,5,3,4,6,8,10,12,2,1/CRV:12.3,13.1/rA:38OO1CCCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8;s9;s1s2s10;s1;s13;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 4.1142363 0.1118580 0.1097531 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= 8778 NPrTT= 43144 LenC2= 6824 LenP2D= 21624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.40D-03 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 174 174 174 174 174 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -620.885146843635 -621.029635964232 -0.144489120597 -621.133352912849 -0.103716948617 -620.302695673703 0.830657239146 -621.227614301475 -0.924918627771 -621.296181540825 -0.068567239350 -621.305389127147 -0.009207586322 -621.306072865737 -0.000683738590 -621.306114339305 -0.000041473568 -621.305960675825 0.000153663480 -621.305960381163 0.000000294662 -621.305960831682 -0.000000450519 -621.305960879640 -0.000000047958 -621.305960890374 -0.000000010734 -621.305960891891 -0.000000001518 -621.305960891920 -0.000000000029 -621.305960891919 0.000000000001 -621.305960892 17 6.180039895447e+02 -3.115393730169e+03 1.041531010274e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327411. IVT= 127610 IEndB= 127610 NGot= 2818572288 MDV= 2660620418 LenX= 2660620418 LenY= 2660584633 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161210929. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 7.39D-15 1.00D-09 XBig12= 1.32D+02 4.31D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 7.39D-15 1.00D-09 XBig12= 4.60D+01 1.69D+00. 114 vectors produced by pass 2 Test12= 7.39D-15 1.00D-09 XBig12= 1.39D-01 5.99D-02. 113 vectors produced by pass 3 Test12= 7.39D-15 1.00D-09 XBig12= 5.70D-05 7.94D-04. 42 vectors produced by pass 4 Test12= 7.39D-15 1.00D-09 XBig12= 3.17D-09 4.64D-06. 3 vectors produced by pass 5 Test12= 7.39D-15 1.00D-09 XBig12= 1.96D-13 3.97D-08. 1 vectors produced by pass 6 Test12= 7.39D-15 1.00D-09 XBig12= 8.86D-17 1.02D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 501 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 139.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.015 2.380 122.690 -0.617 0.193 106.968 214.560 5.368 223.764 -1.027 -0.996 184.133 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1134.900S 2017-04-16T02:27:09.000+02:00 -18.79827 -18.75500 -10.02210 -9.95334 -9.90901 -9.89461 -9.89048 -9.88823 -9.88461 -9.88450 -9.88361 -9.88253 -9.88218 -9.87652 -0.99961 -0.92270 -0.73348 -0.71933 -0.70337 -0.68652 -0.65443 -0.61427 -0.57889 -0.55317 -0.52289 -0.51021 -0.50604 -0.49567 -0.43911 -0.43747 -0.42588 -0.41474 -0.39779 -0.39534 -0.37696 -0.37066 -0.36504 -0.35734 -0.35056 -0.34714 -0.34470 -0.32677 -0.32639 -0.31122 -0.30587 -0.30122 -0.29659 -0.29363 -0.28356 -0.28068 -0.27450 -0.27206 -0.26869 -0.25583 -0.25066 -0.22125 -0.03962 0.05785 0.08242 0.08639 0.09097 0.09241 0.09967 0.11012 0.11204 0.12554 0.13127 0.14034 0.14418 0.15282 0.15835 0.15911 0.16306 0.16434 0.17202 0.17446 0.17799 0.18075 0.18307 0.18575 0.19053 0.19110 0.19784 0.19982 0.20673 0.21315 0.21807 0.22975 0.23357 0.23910 0.24549 0.24802 0.25190 0.25728 0.27009 0.27134 0.27561 0.28170 0.28475 0.30124 0.30309 0.30627 0.30976 0.31219 0.33138 0.33355 0.33538 0.34564 0.37392 0.37478 0.37730 0.38750 0.40092 0.42079 0.42538 0.43849 0.45519 0.45859 0.46283 0.48082 0.49152 0.50410 0.50547 0.51145 0.52534 0.54407 0.55040 0.56010 0.59617 0.66255 0.73040 0.73834 0.76338 0.80031 0.83362 0.84089 0.85208 0.87162 0.88193 0.90641 0.93096 0.94681 0.95139 0.97743 0.97992 0.98173 1.00090 1.01490 1.02021 1.03056 1.03930 1.06421 1.07221 1.08326 1.08657 1.08829 1.11742 1.12027 1.13183 1.14426 1.16882 1.17369 1.17661 1.18629 1.20282 1.23152 1.26026 1.28365 1.30203 1.38312 1.45845 1.54970 1.64988 1.73325 22.40963 22.49078 22.50467 22.55524 22.58842 22.61499 22.62106 22.64651 22.66772 22.68077 22.68994 22.69545 41.51132 41.54524 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.267281 -0.240536 -0.379563 -0.384108 -0.372744 -0.368067 -0.353022 -0.377695 -0.356671 -0.516485 -0.696522 0.236069 -0.225970 -0.673021 0.191204 0.191191 0.195701 0.195175 0.189994 0.190151 0.189662 0.190623 0.187445 0.187397 0.219406 0.212712 0.195009 0.195110 0.243283 0.245152 0.209487 0.215164 0.209555 0.226256 0.226826 0.229210 0.229295 0.210611 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 O O C C C C C C C C C C C C -0.267281 -0.240536 0.002831 0.006768 0.007401 0.012218 0.021820 0.054423 0.033448 -0.028050 -0.062316 0.236069 0.227112 -0.003906 0.00000 -2.18820155e-01 -6.53255342e-01 1.40801880e-02 1.88015193e+02 2.37993991e+00 1.22689790e+02 -6.17310617e-01 1.92931515e-01 1.06967721e+02 -25.1992 -18.2430 -7.7894 -0.0012 0.0007 0.0014 4.3032 18.5239 29.7651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -22.0020 18.0580 29.6701 39.8170 46.3696 55.4284 81.5628 92.1471 102.4972 136.3224 141.0553 146.4035 155.9509 168.7021 223.6311 230.7054 251.3227 305.6088 328.9938 363.7147 414.0799 472.1028 493.8634 549.5483 679.8239 719.8772 721.7813 732.6924 764.0594 797.3394 812.3933 816.1895 879.8921 886.7445 906.7592 949.5001 989.9519 1004.1935 1013.2241 1024.6925 1041.6544 1061.4276 1074.9470 1080.6739 1087.0190 1108.2528 1112.8846 1119.0128 1132.1476 1135.8615 1184.0595 1211.1094 1213.0567 1245.9681 1247.4514 1248.2685 1273.3308 1280.4040 1282.2694 1286.4198 1295.1949 1296.3381 1314.2081 1339.0261 1350.7698 1353.0850 1356.5754 1365.5472 1386.8343 1398.9809 1439.3181 1459.8919 1460.4602 1463.3312 1463.6044 1466.5857 1472.9178 1474.1818 1476.7658 1479.4750 1485.1659 1486.9876 1488.4872 1641.0030 2948.7501 2949.8091 2950.6840 2955.3441 2962.2929 2967.9165 2971.0158 2982.5752 2983.4354 2987.8285 2993.7475 2994.6995 2996.2053 3008.2435 3010.3190 3024.5972 3031.2421 3039.5546 3061.1525 3066.1239 3067.5829 3070.1414 3091.3317 3106.2143 2.2150 3.6913 3.7846 2.0364 2.5561 2.4975 3.8140 2.1505 1.8788 2.2646 1.8624 3.6013 2.1407 4.5172 3.6456 1.1153 1.2636 3.8982 3.7627 3.6241 3.2251 3.2098 3.1353 2.6681 5.7984 1.0596 1.0827 1.1261 1.1981 1.0969 3.0744 1.3446 1.2789 1.9416 5.7422 1.2370 4.4308 3.7556 1.1305 2.5101 3.1260 3.2484 2.5782 2.0814 2.2975 1.8221 1.8412 2.4780 3.0818 1.4891 1.8055 1.3184 1.4793 1.2904 1.1553 1.3438 1.1685 1.0646 1.3335 1.0783 1.1210 1.0997 1.4046 1.4564 1.5525 1.5906 1.5685 1.6959 1.2166 1.2679 1.0859 1.0724 1.0725 1.0406 1.0643 1.0797 1.0802 1.0584 1.0441 1.0824 1.0888 1.0700 1.0930 9.7398 1.0586 1.0585 1.0589 1.0592 1.0589 1.0585 1.0365 1.0960 1.0623 1.0979 1.0610 1.0359 1.0994 1.0581 1.1031 1.1030 1.1002 1.1043 1.1030 1.1065 1.1007 1.0992 1.0985 1.1025 0.0006 0.0007 0.0020 0.0019 0.0032 0.0045 0.0149 0.0108 0.0116 0.0248 0.0218 0.0455 0.0307 0.0757 0.1074 0.0350 0.0470 0.2145 0.2400 0.2825 0.3258 0.4215 0.4505 0.4748 1.5789 0.3235 0.3323 0.3562 0.4121 0.4109 1.1955 0.5278 0.5834 0.8995 2.7817 0.6571 2.5584 2.2313 0.6838 1.5528 1.9984 2.1562 1.7553 1.4322 1.5995 1.3185 1.3435 1.8282 2.3273 1.1319 1.4914 1.1394 1.2825 1.1803 1.0593 1.2337 1.1163 1.0283 1.2918 1.0514 1.1080 1.0888 1.4293 1.5385 1.6690 1.7158 1.7007 1.8632 1.3786 1.4620 1.3254 1.3466 1.3478 1.3128 1.3433 1.3683 1.3807 1.3551 1.3415 1.3960 1.4150 1.3940 1.4268 15.4532 5.4230 5.4268 5.4318 5.4508 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