Gaussian 09 GINC-KIMIK2020 CBGUSER 000138285 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1294.inp" -scrdir="/scratch/" chk=000138285.chk nprocshared=4 mem=7GB #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 000138285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 13 15 14 16 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 1.1764 1.1763 1.4635 1.1742 1.4638 1.174 1.5304 1.5299 1.0966 1.0966 1.5296 1.0968 1.0968 1.5318 1.0969 1.097 1.53 1.0967 1.0968 1.5334 1.0975 1.097 1.5314 1.0968 1.0963 1.5251 1.0968 1.0974 1.5245 1.0966 1.0972 1.0982 1.0984 1.0983 1.0985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 3 3 3 11 11 33 4 4 4 12 12 35 3 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 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 114.3522 114.3493 111.216 109.8729 109.4757 109.4338 109.5736 107.1804 111.3316 109.624 109.5001 109.5061 109.6259 107.1595 113.4576 109.4326 109.2553 109.1002 108.6274 106.7472 111.333 109.6461 109.4783 109.6375 109.4964 107.1555 115.8479 108.8018 107.9652 108.3477 109.1975 106.2696 111.2508 109.6845 108.9494 109.3815 110.3198 107.1643 114.8859 108.7792 108.5576 108.7485 108.9018 106.6581 112.4843 109.6011 109.2566 108.976 109.2898 107.0853 110.0789 110.5772 110.5678 109.2194 108.5674 107.7692 109.8601 110.4814 110.7256 108.655 109.326 107.7376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 1 2 1 2 15 16 15 16 3 4 3 4 34 36 34 36 -1 -1 -2 -2 180.1421 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.1493 180.089 179.9104 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 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 32 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 12 13 13 13 14 14 14 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 33 34 12 35 36 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 3 33 34 3 33 34 3 33 34 4 35 36 4 35 36 4 35 36 -177.0074 62.222 -57.0559 179.9382 -60.1965 59.0816 -178.6942 -57.3745 59.919 -57.3737 63.9461 -178.7605 60.0763 -178.604 -61.3105 -176.2907 61.6134 -54.9315 62.1323 -59.9635 -176.5085 -55.1185 -177.2144 66.2406 -178.6553 59.8439 -57.4449 59.9562 -61.5446 -178.8334 -57.342 -178.8428 63.8684 177.8884 55.5832 -59.3469 -59.8311 177.8636 62.9335 56.1781 -66.1272 178.9427 178.3698 57.2189 -59.7956 -60.1244 178.7247 61.7102 57.17 -63.9809 179.0046 176.9645 -60.897 54.7952 -60.49 61.6485 177.3406 54.8517 176.9902 -67.3177 179.4251 -59.1782 57.871 -59.2468 62.1499 179.1991 58.3904 179.7872 -63.1637 -61.7983 59.7846 177.0456 176.0466 -62.3705 54.8905 60.1848 -178.2323 -60.9713 -60.5709 178.4579 61.1255 177.6764 56.7052 -60.6273 60.9643 -60.0069 -177.3393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 7171 LenP2D= 22857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.24D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00306 0.00336 0.00351 0.00361 0.00368 0.00369 0.00373 0.00433 0.00442 0.00737 0.00853 0.02753 0.03457 0.03473 0.03475 0.03477 0.03483 0.03498 0.03509 0.03537 0.04556 0.04682 0.04797 0.04811 0.04814 0.04817 0.04820 0.04826 0.04832 0.04847 0.04905 0.04972 0.05842 0.05861 0.08363 0.08382 0.08406 0.08431 0.08444 0.08466 0.08470 0.08488 0.11236 0.11373 0.12231 0.12243 0.12262 0.12274 0.12283 0.12284 0.12291 0.12301 0.13337 0.13711 0.14196 0.14994 0.21876 0.21906 0.21908 0.21911 0.21924 0.21939 0.21999 0.22233 0.22248 0.22292 0.25468 0.29083 0.29264 0.29314 0.29390 0.29429 0.29440 0.29578 0.29897 0.30478 0.33142 0.33854 0.33874 0.33882 0.33936 0.33966 0.33989 0.34005 0.34015 0.34028 0.34033 0.34037 0.34037 0.34041 0.34045 0.34054 0.34061 0.34078 0.34104 0.34205 0.34857 0.36524 1.09827 1.12604 1.17692 1.19865 RFO step: Lambda=-1.20065972D-07. 1 2 0.00097655 0.00000086 0.00000042 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 2.31145 2.31145 2.74246 2.29965 2.74232 2.29958 2.92010 2.91995 2.09751 2.09828 2.92007 2.09769 2.09799 2.91954 2.09795 2.09837 2.91940 2.09768 2.09869 2.91562 2.09861 2.09366 2.91614 2.09838 2.09387 2.91648 2.09535 2.09279 2.91623 2.09551 2.09252 2.09627 2.09449 2.09453 2.09626 2.62910 2.63043 1.97866 1.90675 1.90718 1.90508 1.90788 1.85418 1.97497 1.90726 1.90850 1.90647 1.90816 1.85461 1.97275 1.90601 1.90784 1.90726 1.91133 1.85494 1.97609 1.90532 1.90701 1.90601 1.91086 1.85460 1.97205 1.90839 1.91195 1.90912 1.90080 1.85806 1.96935 1.90981 1.91150 1.90881 1.90211 1.85898 1.98017 1.91886 1.91506 1.87673 1.90082 1.86857 1.98123 1.91807 1.91474 1.87772 1.89978 1.86864 1.94445 1.90532 1.90681 1.91174 1.91777 1.87644 1.94348 1.90705 1.90561 1.91776 1.91213 1.87653 3.23701 3.23380 3.27419 2.99710 -3.10504 1.06458 -0.98290 -3.08531 -0.96365 1.08424 -3.12930 -1.00090 1.02242 -1.00055 1.12785 -3.13201 1.02122 -3.13356 -1.11024 -3.13772 1.01845 -1.00419 1.01578 -1.11123 -3.13387 -1.00545 -3.13246 1.12809 3.13140 1.00423 -1.01716 1.00256 -1.12462 3.13718 -1.02013 3.13588 1.11449 -3.11799 1.03457 -0.99546 -0.99168 -3.12231 1.13085 1.03361 -1.09701 -3.12705 3.13982 1.01040 -1.02131 -1.01658 3.13719 1.10548 1.00734 -1.12208 3.12940 -3.12690 -1.02476 1.02590 -0.99668 1.10545 -3.12707 1.02749 3.12963 -1.10290 3.12287 -1.05676 0.99333 -1.03033 1.07322 3.12331 0.99551 3.09906 -1.13404 -1.07603 1.03378 3.09140 3.08134 -1.09202 0.96559 1.06226 -3.11111 -1.05350 -1.10025 3.06753 1.00957 3.05675 0.94134 -1.11661 1.03759 -1.07782 -3.13577 0.00005 0.00005 0.00007 -0.00010 0.00005 -0.00011 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 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0.00012 0.00028 -0.00013 -0.00039 -0.00018 0.00015 0.00033 0.00023 0.00025 -0.00007 0.00081 -0.00121 -0.00068 -0.00064 -0.00078 0.00318 0.00303 0.00298 -0.00047 -0.00043 -0.00047 -0.00047 -0.00043 -0.00047 -0.00051 -0.00047 -0.00051 0.00082 0.00086 0.00087 0.00080 0.00085 0.00085 0.00086 0.00091 0.00091 -0.00009 -0.00007 -0.00001 -0.00015 -0.00013 -0.00007 -0.00009 -0.00007 -0.00001 0.00011 0.00015 0.00015 0.00008 0.00013 0.00012 0.00005 0.00009 0.00009 -0.00063 -0.00067 -0.00070 -0.00064 -0.00069 -0.00072 -0.00066 -0.00071 -0.00074 -0.00026 -0.00022 -0.00028 -0.00033 -0.00029 -0.00034 -0.00031 -0.00027 -0.00033 0.00007 -0.00005 -0.00023 0.00011 0.00000 -0.00019 0.00006 -0.00006 -0.00024 -0.00002 -0.00024 0.00026 -0.00003 -0.00025 0.00025 0.00004 -0.00018 0.00032 -0.00009 0.00039 -0.00018 0.00013 0.00061 0.00004 0.00017 0.00064 0.00007 2.31148 2.31149 2.74284 2.29966 2.74265 2.29959 2.92008 2.91996 2.09749 2.09827 2.92004 2.09768 2.09797 2.91951 2.09793 2.09835 2.91939 2.09766 2.09868 2.91565 2.09857 2.09363 2.91610 2.09837 2.09382 2.91633 2.09537 2.09275 2.91621 2.09549 2.09252 2.09618 2.09443 2.09442 2.09621 2.62873 2.63006 1.97869 1.90676 1.90719 1.90506 1.90789 1.85413 1.97501 1.90728 1.90848 1.90647 1.90814 1.85457 1.97279 1.90600 1.90785 1.90720 1.91134 1.85493 1.97612 1.90531 1.90699 1.90599 1.91092 1.85456 1.97209 1.90833 1.91197 1.90910 1.90080 1.85808 1.96937 1.90982 1.91156 1.90883 1.90201 1.85897 1.98028 1.91881 1.91509 1.87674 1.90075 1.86854 1.98130 1.91787 1.91482 1.87770 1.89993 1.86856 1.94427 1.90516 1.90662 1.91188 1.91789 1.87672 1.94336 1.90666 1.90543 1.91791 1.91246 1.87676 3.23727 3.23373 3.27500 2.99590 -3.10572 1.06394 -0.98368 -3.08212 -0.96062 1.08722 -3.12977 -1.00132 1.02195 -1.00102 1.12743 -3.13248 1.02071 -3.13403 -1.11076 -3.13691 1.01932 -1.00332 1.01658 -1.11038 -3.13302 -1.00459 -3.13155 1.12900 3.13131 1.00415 -1.01718 1.00241 -1.12475 3.13711 -1.02022 3.13581 1.11448 -3.11788 1.03472 -0.99532 -0.99160 -3.12218 1.13097 1.03367 -1.09692 -3.12695 3.13919 1.00972 -1.02201 -1.01722 3.13650 1.10477 1.00668 -1.12279 3.12867 -3.12716 -1.02498 1.02562 -0.99701 1.10517 -3.12741 1.02718 3.12936 -1.10323 3.12294 -1.05681 0.99309 -1.03022 1.07321 3.12312 0.99557 3.09900 -1.13428 -1.07606 1.03355 3.09166 3.08131 -1.09227 0.96584 1.06230 -3.11129 -1.05318 -1.10034 3.06791 1.00939 3.05689 0.94195 -1.11657 1.03776 -1.07718 -3.13570 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.005144 0.000977 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.660763e-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 1 2 3 3 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 15 16 13 15 14 16 6 7 17 18 8 19 20 9 21 22 10 23 24 11 25 26 12 27 28 13 29 30 14 31 32 33 34 35 36 1.2232 1.2232 1.4512 1.2169 1.4512 1.2169 1.5453 1.5452 1.11 1.1104 1.5452 1.1101 1.1102 1.545 1.1102 1.1104 1.5449 1.11 1.1106 1.5429 1.1105 1.1079 1.5432 1.1104 1.108 1.5433 1.1088 1.1075 1.5432 1.1089 1.1073 1.1093 1.1084 1.1084 1.1093 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 14 6 6 6 7 7 17 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 11 11 25 8 8 8 12 12 27 9 9 9 13 13 29 10 10 10 14 14 31 3 3 3 11 11 33 4 4 4 12 12 35 3 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 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 11 25 26 25 26 26 12 27 28 27 28 28 13 29 30 29 30 30 14 31 32 31 32 32 11 33 34 33 34 34 12 35 36 35 36 36 150.6366 150.7126 113.3688 109.2487 109.2732 109.1528 109.3133 106.2365 113.1574 109.2779 109.3487 109.2327 109.3297 106.2616 113.0301 109.2065 109.3109 109.2778 109.5111 106.2801 113.2218 109.167 109.2638 109.2064 109.4841 106.2605 112.9901 109.3426 109.5464 109.3844 108.9079 106.4588 112.8354 109.4239 109.5211 109.367 108.9829 106.5117 113.4555 109.9429 109.7249 107.5286 108.909 107.0612 113.5162 109.8975 109.7065 107.5852 108.8495 107.0654 111.4088 109.1667 109.2521 109.5347 109.8802 107.5121 111.3535 109.2659 109.1834 109.8796 109.5572 107.5172 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 1 2 1 15 16 15 3 4 3 34 36 34 -1 -1 -2 185.4673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 185.283 187.5974 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 15 15 15 16 16 16 7 7 7 17 17 17 18 18 18 6 6 6 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 8 8 8 27 27 27 28 28 28 9 9 9 29 29 29 30 30 30 10 10 10 31 31 31 32 32 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 12 12 13 13 13 14 14 14 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 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 11 33 34 12 35 36 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 11 25 26 11 25 26 11 25 26 12 27 28 12 27 28 12 27 28 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 3 33 34 3 33 34 3 33 34 4 35 36 4 35 36 4 35 -177.9054 60.9958 -56.316 -176.775 -55.2131 62.1223 -179.2956 -57.3472 58.5804 -57.3272 64.6212 -179.4512 58.5118 -179.5398 -63.6122 -179.7784 58.353 -57.5357 58.1998 -63.6688 -179.5575 -57.6081 -179.4767 64.6346 179.4161 57.5379 -58.2791 57.4424 -64.4358 179.7472 -58.4492 179.6726 63.8556 -178.6477 59.2765 -57.0358 -56.8192 -178.895 64.7927 59.2216 -62.8542 -179.1665 179.8984 57.8915 -58.5165 -58.2455 179.7476 63.3396 57.7164 -64.2905 179.3015 -179.158 -58.7145 58.7796 -57.1056 63.3379 -179.168 58.8709 179.3143 -63.1915 178.9275 -60.5481 56.9134 -59.0336 61.4909 178.9523 57.0384 177.5629 -64.9757 -61.6522 59.2315 177.1241 176.548 -62.5684 55.3242 60.8629 -178.2535 -60.3609 -63.0395 175.7563 57.8444 175.1391 53.935 -63.977 59.4496 -61.7545 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 204.1405999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 16.317300 0.000000 2.350526 14.062120 0.000000 14.095426 2.350316 11.878720 0.000000 7.592245 8.935705 5.396642 6.708667 0.000000 9.037978 7.480893 6.782187 5.320199 1.530435 0.000000 6.726924 9.894130 4.421321 7.783025 1.529921 2.525382 0.000000 10.020439 6.646515 7.868065 4.360785 2.526897 1.529645 3.885864 0.000000 5.266140 11.348529 3.026765 9.180547 2.559841 3.907210 1.531785 5.086120 0.000000 11.441693 5.174253 9.232133 2.963421 3.887280 2.526563 5.051944 1.530005 6.399924 0.000000 4.638052 12.434361 2.449554 10.360693 3.954462 5.120663 2.597302 6.442898 1.533441 7.646521 0.000000 12.493984 4.636413 10.373004 2.446013 5.053096 3.887192 6.374217 2.526742 7.611402 1.531362 8.951677 0.000000 3.242280 13.845477 1.463481 11.716337 5.137291 6.453040 3.963153 7.663831 2.577933 8.964134 1.525122 10.188895 0.000000 13.897811 3.242308 11.725950 1.463764 6.384598 5.067023 7.592349 3.893325 8.922120 2.540641 10.186173 1.524519 11.492956 0.000000 1.176356 15.185356 1.174173 12.980489 6.479921 7.902210 5.568256 8.930959 4.129784 10.328280 3.516177 11.421524 2.222067 12.803212 0.000000 15.200835 1.176281 12.962461 1.174037 7.812208 6.382894 8.822706 5.495653 10.253681 4.047999 11.383407 3.513847 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105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13253 0.85912 0.98840 0.81458 1.08294 1.17726 1.13146 0.21920 0.36567 0.37002 1.13253 0.85912 0.98836 0.81462 1.08719 1.16877 1.13587 0.22591 0.35558 0.37326 1.15945 0.83061 0.86649 0.63984 1.02886 1.01685 0.99195 0.09817 0.19602 0.17019 1.15945 0.83061 0.86651 0.63970 1.03047 1.00606 1.00126 0.10694 0.16420 0.19322 1.17426 0.81419 0.72521 0.60368 0.86853 0.88300 0.92291 0.05391 0.13436 0.21812 1.17426 0.81419 0.72499 0.60413 0.86856 0.88340 0.92214 0.05376 0.13558 0.21843 1.17426 0.81419 0.72489 0.60557 0.86612 0.88561 0.92230 0.04763 0.14011 0.20600 1.17426 0.81419 0.72471 0.60581 0.86893 0.88427 0.92149 0.04822 0.13678 0.21329 1.17425 0.81422 0.72470 0.60248 0.86421 0.88396 0.92894 0.04439 0.13494 0.20092 1.17425 0.81421 0.72502 0.60332 0.86627 0.88312 0.92868 0.04742 0.12676 0.21024 1.17426 0.81417 0.72671 0.60470 0.85423 0.89352 0.93055 0.03679 0.15444 0.21339 1.17426 0.81417 0.72694 0.60439 0.85556 0.89257 0.93017 0.03841 0.14984 0.21821 1.17430 0.81420 0.73607 0.65524 0.93560 0.90777 0.80306 0.14326 0.18422 0.11350 1.17430 0.81419 0.73572 0.65504 0.93855 0.88919 0.81861 0.14730 0.17190 0.12831 1.17442 0.81403 0.80366 0.17132 0.94294 0.86202 0.78857 0.10800 0.12694 0.13554 1.17442 0.81403 0.80378 0.17229 0.93929 0.86392 0.79031 0.11024 0.12100 0.13945 0.51909 0.27505 0.51933 0.28207 0.51914 0.27510 0.51945 0.27996 0.51898 0.27777 0.51954 0.29090 0.51910 0.27514 0.51975 0.28606 0.51941 0.29491 0.51693 0.25826 0.51958 0.28971 0.51680 0.25142 0.51767 0.28216 0.51658 0.26950 0.51781 0.27891 0.51688 0.26556 0.51810 0.25191 0.51894 0.24150 0.51934 0.23998 0.51829 0.25178 0.0585 0.1968 -3.2535 3.2600 -140.7823 -96.5211 -95.7936 21.2766 1.1345 0.0018 -29.7500 14.5112 15.2387 21.2766 1.1345 0.0018 5.2758 -0.4355 17.1567 -2.0913 9.5285 -141.0232 0.6389 -0.4555 5.4253 6.8774 -19920.1372 -498.5621 -353.8866 1268.4134 81.5293 -68.1909 -1.2888 -4.7314 -0.6846 -2593.9343 -2535.5668 -135.3619 0.3274 -1.8669 -29.9974 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 0 204.1405999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.075594 0.000000 2.435947 13.597060 0.000000 13.578178 2.435933 12.043141 0.000000 7.290634 8.733122 5.443735 6.857813 0.000000 8.728861 7.323092 6.859410 5.460669 1.545251 0.000000 6.593928 9.648503 4.466897 7.975038 1.545173 2.582537 0.000000 9.610728 6.590335 7.956387 4.462189 2.579452 1.545234 3.963615 0.000000 5.209651 11.062223 3.038714 9.350042 2.577259 3.962167 1.544952 5.156683 0.000000 11.044688 5.231415 9.345898 3.052307 3.961940 2.580098 5.162532 1.544878 6.504322 0.000000 4.893434 12.066221 2.474494 10.511751 3.956216 5.157206 2.574752 6.500383 1.542880 7.737017 0.000000 12.025795 4.891769 10.492556 2.473510 5.152048 3.956965 6.501290 2.572618 7.729229 1.543156 9.058446 0.000000 3.793927 13.479470 1.451250 11.878666 5.157531 6.504940 3.959164 7.736934 2.580301 9.068350 1.543333 10.309439 0.000000 13.447170 3.794322 11.867409 1.451175 6.503251 5.161304 7.743549 3.958196 9.066586 2.581318 10.317762 1.543203 11.638221 0.000000 1.223165 14.357321 1.216924 12.825561 6.353149 7.792924 5.526913 8.779651 4.108371 10.200625 3.686590 11.264224 2.581738 12.668873 0.000000 14.347901 1.223168 12.835237 1.216887 7.794602 6.378597 8.808449 5.522948 10.211878 4.126798 11.294538 3.685198 12.691037 2.582075 13.609874 0.000000 6.813790 8.751187 5.256514 6.933356 1.109955 2.179603 2.178291 2.802452 2.805117 4.242658 4.235894 5.261055 5.273766 6.667923 6.006734 7.843512 0.000000 7.455354 9.312708 5.636277 7.259847 1.110362 2.180223 2.180675 2.812290 2.803154 4.255425 4.249745 5.275458 5.275993 6.690329 6.523864 8.291283 1.775979 0.000000 8.795870 6.842219 6.963979 5.271138 2.180054 1.110052 2.807093 2.179453 4.249875 2.804123 5.267527 4.243640 6.681068 5.273452 7.881725 6.028388 2.538208 3.095684 0.000000 9.305632 7.542050 7.261121 5.685726 2.181087 1.110206 2.817910 2.180825 4.255180 2.813599 5.288410 4.249476 6.690976 5.291490 8.287591 6.594018 3.095879 2.533062 1.776222 0.000000 6.674168 9.288985 4.621701 7.846277 2.179162 2.813864 1.110189 4.249971 2.179892 5.278931 2.794095 6.678349 4.243330 7.818815 5.644968 8.558315 2.529223 3.095458 2.581407 3.148845 0.000000 7.336887 9.812726 5.056536 8.130817 2.180681 2.809203 1.110411 4.254924 2.183078 5.284688 2.816708 6.687338 4.251254 7.833739 6.200583 8.964123 3.094786 2.540083 3.123590 2.587947 1.776711 0.000000 9.244626 6.623216 7.819559 4.589438 2.802839 2.178596 4.242813 1.110046 5.265595 2.178795 6.664701 2.801257 7.805093 4.237366 8.522513 5.602108 2.567494 3.131980 2.535082 3.095035 4.431193 4.781269 0.000000 9.739786 7.335586 8.093683 5.051492 2.810393 2.180249 4.255816 1.110581 5.277528 2.182790 6.688133 2.801670 7.821469 4.250603 8.907905 6.198141 3.127281 2.586014 3.095374 2.534384 4.788497 4.454522 1.776505 0.000000 5.451335 11.531303 3.378799 9.655902 2.816783 4.255332 2.180991 5.286589 1.110536 6.693584 2.179715 7.821246 2.805438 9.208795 4.378704 10.602335 3.147469 2.585392 4.789021 4.444418 3.096316 2.531348 5.462377 5.171403 0.000000 4.522397 11.080075 2.695851 9.405276 2.801349 4.248392 2.181676 5.266593 1.107917 6.676012 2.171591 7.797041 2.810704 9.181729 3.554351 10.250961 2.571969 3.114991 4.448324 4.787024 2.542544 3.098212 5.139401 5.443367 1.777066 0.000000 11.512182 5.520252 9.650695 3.425480 4.255451 2.810697 5.288681 2.181890 6.692786 1.110417 7.830431 2.179642 9.209008 2.821477 10.589577 4.438970 4.782979 4.453677 3.126567 2.587280 5.467255 5.174987 3.096180 2.541826 6.822716 7.036764 0.000000 11.096544 4.535099 9.424474 2.699060 4.253368 2.816166 5.284242 2.181370 6.687122 1.108031 7.816108 2.172890 9.199218 2.798902 10.268758 3.562655 4.437463 4.792014 2.584043 3.148098 5.165109 5.466687 2.531179 3.097943 7.048123 6.806329 1.777676 0.000000 5.838128 12.219544 3.404287 10.654628 4.265188 5.296652 2.818262 6.706449 2.185629 7.843978 1.108814 9.219055 2.154566 10.411834 4.616098 11.439351 4.789903 4.467298 5.461858 5.192792 3.127922 2.604932 7.042661 6.842297 2.538996 3.093330 7.779582 7.963421 0.000000 4.981529 11.786244 2.731138 10.418978 4.247256 5.283738 2.814827 6.681618 2.181814 7.820471 1.107458 9.188901 2.171661 10.378771 3.844226 11.105720 4.423182 4.786005 5.158610 5.483718 2.577335 3.158443 6.784738 7.041189 3.096847 2.525555 7.960911 7.741873 1.782269 0.000000 12.169881 5.836320 10.632077 3.403393 5.300806 4.265637 6.708109 2.829380 7.840277 2.185348 9.220685 1.108895 10.403155 2.155259 11.402576 4.614732 5.477339 5.188993 4.796382 4.450971 7.056379 6.833929 3.164055 2.603074 7.774322 7.952449 2.525962 3.093696 9.340029 9.479271 0.000000 11.730522 4.960273 10.384876 2.717869 5.262657 4.243791 6.672943 2.797158 7.797551 2.181710 9.174211 1.107311 10.355990 2.170666 11.060333 3.826079 5.135492 5.442712 4.442529 4.782043 6.797125 7.031402 2.568101 3.112586 7.932844 7.707240 3.096469 2.538716 9.463361 9.264381 1.782265 0.000000 4.146129 13.876795 2.096132 12.132159 5.295421 6.697631 4.256038 7.837910 2.824012 9.216024 2.181134 10.392254 1.109300 11.760904 3.019804 13.017732 5.483455 5.178609 7.045448 6.817791 4.785889 4.440207 7.957050 7.764592 2.593259 3.159640 9.311067 9.475276 2.499378 3.089890 10.367434 10.475046 0.000000 4.128322 14.197683 2.096501 12.687873 6.079083 7.336527 4.755294 8.648088 3.529807 9.915809 2.184881 11.215541 1.108358 12.495951 3.006187 13.454745 6.252875 6.247833 7.435600 7.440984 4.909719 4.906412 8.760937 8.772950 3.804300 3.829262 9.999251 9.993969 2.455957 2.509659 11.340023 11.299202 1.788556 0.000000 14.155445 4.124551 12.669264 2.096626 7.332000 6.080757 8.650932 4.753455 9.909007 3.529985 11.218315 2.184775 12.489004 1.108379 13.423888 3.003768 7.426789 7.430155 6.259308 6.251882 8.776348 8.776213 4.913160 4.895001 9.990434 9.974254 3.808809 3.826408 11.342159 11.318177 2.447888 2.517812 12.566815 13.383713 0.000000 13.849208 4.152422 12.124463 2.096273 6.700552 5.291709 7.841805 4.259269 9.218273 2.814730 10.402669 2.181305 11.764266 1.109292 12.999731 3.024243 7.037566 6.835652 5.458564 5.186665 7.957700 7.774087 4.784448 4.462017 9.320918 9.462259 2.599509 3.122034 10.378308 10.497388 2.510181 3.089473 11.853462 12.577800 1.788625 0.000000 1.1641149 0.0851772 0.0840784 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= 180 181 182 182 182 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46756 LenC2= 7167 LenP2D= 22744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.32D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 182 182 182 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.796990289573 -727.871021826034 -0.074031536461 -728.188571741038 -0.317549915003 -728.202908393417 -0.014336652379 -728.205267520889 -0.002359127473 -728.209017997082 -0.003750476193 -728.209193747124 -0.000175750042 -728.209052370785 0.000141376340 -728.209052217114 0.000000153671 -728.209052479014 -0.000000261900 -728.209052558025 -0.000000079011 -728.209052571910 -0.000000013885 -728.209052572367 -0.000000000457 -728.209052572398 -0.000000000031 -728.209052572403 -0.000000000005 -728.209052572 15 7.260492078704e+02 -3.589472642174e+03 1.189069027557e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.30016740e-02 7.74200258e-02 -1.28001797e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 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 -0.066405211 0.028686890 0.012688443 0.065221614 -0.032923553 0.008847291 0.100225109 -0.039350338 -0.012601700 -0.098293970 0.045209835 -0.007306570 -0.002196552 -0.009240852 0.000006277 -0.002548144 0.010634088 0.001257242 -0.008056375 -0.001321934 -0.002418799 0.002761039 -0.009651978 -0.001911237 -0.003537474 0.005704700 0.001603258 -0.000403122 0.009158076 0.001220321 0.009001648 -0.003839993 0.001095000 -0.000262327 -0.004913540 0.000567369 0.029956869 -0.017685982 -0.014739588 -0.025891298 0.023555264 -0.012280265 -0.063885979 0.032505029 0.020881124 0.062907666 -0.036761967 0.016929617 -0.000622439 0.005243923 0.005938593 -0.001048582 0.005466350 -0.005956277 0.000975234 -0.005402677 0.005605651 0.001011927 -0.004726765 -0.006036845 0.001401840 -0.005196655 0.006243500 0.002857031 -0.005965232 -0.006157538 -0.000865202 0.004598697 0.006135511 -0.001604604 0.005785204 -0.005752834 -0.000255251 0.006132039 -0.006802260 -0.003751322 0.004539909 0.005756582 0.000565071 -0.005151698 -0.006713862 0.003564286 -0.003835598 0.005056107 0.000038269 -0.004999133 -0.006879299 -0.000893740 -0.004971338 0.005412770 -0.000815262 0.004617033 -0.006300320 0.000298334 0.003764954 0.005478177 -0.001180322 0.005253556 -0.004674262 -0.004944607 -0.004029224 0.000086614 0.005899852 0.003695017 0.000562598 0.000775991 -0.004582106 -0.004840388 0.100225109 0.021551250 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -728.266770433160 -728.266820712030 -0.000050278869 -728.266813014633 0.000007697396 -728.266821520113 -0.000008505479 -728.266821705932 -0.000000185820 -728.266821745914 -0.000000039982 -728.266821748438 -0.000000002523 -728.266821748494 -0.000000000056 -728.266821748499 -0.000000000005 -728.266821748499 0.000000000000 -728.266821748 10 7.245282691663e+02 -3.556094076745e+03 1.173354110718e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216272. IVT= 141022 IEndB= 141022 NGot= 939524096 MDV= 737368025 LenX= 737368025 LenY= 737327584 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.799772 -18.799732 -14.031544 -14.031541 -10.026096 -10.026093 -9.964558 -9.964541 -9.907863 -9.907814 -9.895991 -9.895917 -9.893931 -9.893899 -9.891884 -9.891791 -0.996810 -0.996775 -0.876884 -0.876866 -0.745419 -0.740326 -0.719449 -0.691480 -0.656013 -0.616050 -0.576049 -0.543636 -0.522693 -0.518460 -0.488087 -0.486994 -0.437202 -0.434435 -0.430049 -0.420558 -0.417346 -0.414721 -0.409974 -0.406790 -0.387801 -0.379739 -0.377922 -0.377130 -0.363922 -0.358366 -0.349609 -0.337424 -0.319280 -0.318694 -0.313636 -0.296682 -0.295426 -0.285146 -0.283616 -0.278659 -0.271789 -0.246173 -0.244314 -0.238443 -0.238179 -0.015899 -0.015667 0.011363 0.011475 0.048722 0.048868 0.077472 0.078399 0.087614 0.089898 0.096171 0.100791 0.119056 0.119254 0.130251 0.133963 0.142302 0.143252 0.152646 0.154499 0.156422 0.157870 0.166833 0.170818 0.175990 0.182444 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31.462067 31.462105 41.466483 41.466538 29.117922 29.117923 22.045337 22.045338 15.953849 15.953843 15.959785 15.959791 15.957504 15.957502 15.958039 15.958050 15.958119 15.958141 15.958673 15.957461 2.760775 2.760754 2.166275 2.166416 1.395857 1.458116 1.450777 1.485919 1.522268 1.555644 1.551097 1.435316 1.289630 1.169190 1.362600 1.368777 1.014958 1.124476 0.988648 1.802685 2.488820 1.865942 1.391331 1.175561 1.331026 1.509463 1.220349 1.360287 1.481744 1.277027 1.152795 1.258382 1.437434 1.172889 1.209991 1.207238 1.096031 1.175512 1.067917 1.008858 1.633905 2.051531 2.004985 2.024104 2.013558 2.119530 2.125411 2.164268 2.166831 2.040889 2.039694 1.011041 1.073809 1.016497 1.176024 1.158676 1.223120 1.128575 1.055571 1.216970 0.895142 1.410076 0.920192 1.394867 1.281911 1.168694 1.205020 1.212447 1.172228 1.292562 1.421094 1.301642 1.152094 1.095364 1.433529 1.549399 1.171539 1.245028 1.398367 1.498047 1.526852 1.289036 1.464033 1.262794 1.159946 1.327569 1.312014 1.388601 1.712568 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N 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 -0.141180 -0.141187 0.001580 0.001573 -0.398177 -0.399456 -0.386679 -0.391971 -0.373002 -0.379295 -0.402764 -0.404523 -0.467229 -0.473101 0.072560 0.071256 0.205861 0.198598 0.205754 0.200587 0.203251 0.189557 0.205762 0.194191 0.185681 0.224809 0.190707 0.231771 0.200167 0.213914 0.203273 0.217562 0.229988 0.239560 0.240674 0.229928 0.00000 -10.02609 -9.96456 -9.96454 -9.90786 -9.90781 -9.89599 -9.89592 -9.89393 -9.89390 -9.89188 -9.89179 -0.99681 -0.99678 -0.87688 -0.87687 -0.74542 -0.74033 -0.71945 -0.69148 -0.65601 -0.61605 -0.57605 -0.54364 -0.52269 -0.51846 -0.48809 -0.48699 -0.43720 -0.43443 -0.43005 -0.42056 -0.41735 -0.41472 -0.40997 -0.40679 -0.38780 -0.37974 -0.37792 -0.37713 -0.36392 -0.35837 -0.34961 -0.33742 -0.31928 -0.31869 -0.31364 -0.29668 -0.29543 -0.28515 -0.28362 -0.27866 -0.27179 -0.24617 -0.24431 -0.23844 -0.23818 -0.01590 -0.01567 0.01136 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79977 -18.79973 -14.03154 -14.03154 -10.02610 -10.02609 -9.96456 -9.96454 -9.90786 -9.90781 -9.89599 -9.89592 -9.89393 -9.89390 -9.89188 -9.89179 -0.99681 -0.99678 -0.87688 -0.87687 -0.74542 -0.74033 -0.71945 -0.69148 -0.65601 -0.61605 -0.57605 -0.54364 -0.52269 -0.51846 -0.48809 -0.48699 -0.43720 -0.43443 -0.43005 -0.42056 -0.41735 -0.41472 -0.40997 -0.40679 -0.38780 -0.37974 -0.37792 -0.37713 -0.36392 -0.35837 -0.34961 -0.33742 -0.31928 -0.31869 -0.31364 -0.29668 -0.29543 -0.28515 -0.28362 -0.27866 -0.27179 -0.24617 -0.24431 -0.23844 -0.23818 -0.01590 -0.01567 0.01136 0.01147 0.04872 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0.52530 0.05962 0.72563 0.00046 0.58740 -0.03547 0.14971 -0.59839 0.30872 0.26870 0.74336 -0.39759 0.22783 0.35487 0.39208 0.25112 -0.73794 -0.12940 -0.28603 0.07133 -0.16270 0.37624 0.75201 0.40585 -0.13713 -0.13872 0.19416 0.36256 -0.14588 -0.19212 -0.23691 0.20750 -0.65114 0.28601 -1.01402 0.42397 0.35088 1.08272 -0.90224 -0.50007 -0.04886 -0.55304 0.13150 0.06061 0.10194 -0.21206 -0.18216 0.05378 0.29845 -2.03245 -1.38676 -0.79892 -0.13687 -0.37433 -0.08987 -0.56864 -0.05267 -0.16131 -0.26662 -0.16545 0.05539 0.26242 0.38946 -0.24845 0.03338 -0.08746 0.07079 -0.02941 -0.01072 -0.13842 -0.01933 -0.01621 -0.07081 -0.08620 -0.07763 -0.07127 -0.06236 -0.04152 0.01333 -0.00107 -0.00383 -0.00003 0.01368 0.01477 0.00290 -0.01166 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13261 0.85906 0.99057 0.83665 1.12149 1.13572 1.09916 0.34396 0.35316 0.32178 1.13261 0.85906 0.99056 0.83669 1.12023 1.13077 1.10538 0.34269 0.34736 0.32891 1.15919 0.83115 0.83841 0.54997 1.03740 1.03579 1.00780 0.25733 0.19487 0.06085 1.15919 0.83115 0.83836 0.54975 1.03692 1.03128 1.01290 0.25609 0.17418 0.08363 1.17431 0.81421 0.72347 0.62007 0.85944 0.87668 0.91586 0.05377 0.13740 0.20826 1.17431 0.81421 0.72343 0.62031 0.85949 0.87700 0.91553 0.05438 0.13738 0.20921 1.17431 0.81422 0.72332 0.62148 0.85835 0.87859 0.91532 0.04852 0.14069 0.20079 1.17431 0.81422 0.72340 0.62108 0.85834 0.87832 0.91557 0.04810 0.14014 0.19997 1.17429 0.81424 0.72391 0.61638 0.85798 0.87592 0.92347 0.04732 0.12579 0.20740 1.17429 0.81424 0.72387 0.61653 0.85828 0.87724 0.92179 0.04888 0.12901 0.20529 1.17430 0.81421 0.72615 0.61482 0.84247 0.88830 0.92736 0.02519 0.14683 0.21399 1.17430 0.81421 0.72621 0.61485 0.84230 0.88779 0.92800 0.02470 0.14595 0.21448 1.17434 0.81429 0.73533 0.66119 0.92930 0.90064 0.79948 0.13388 0.17320 0.12012 1.17434 0.81429 0.73533 0.66119 0.92888 0.88834 0.81235 0.13289 0.16508 0.12804 1.17445 0.81456 0.78496 0.24970 0.82688 0.84924 0.86540 0.16332 0.13082 0.10090 1.17445 0.81456 0.78490 0.24954 0.82723 0.85350 0.86081 0.16340 0.12694 0.10468 0.51352 0.28916 0.51377 0.29380 0.51347 0.28937 0.51382 0.29333 0.51335 0.29068 0.51378 0.29655 0.51343 0.29018 0.51371 0.29728 0.51348 0.29934 0.51222 0.26643 0.51354 0.29890 0.51218 0.26627 0.51210 0.28546 0.51233 0.27075 0.51210 0.28528 0.51228 0.27109 0.51141 0.26103 0.51250 0.24963 0.51249 0.24962 0.51139 0.26134 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N 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 -0.194165 -0.194256 0.027248 0.026547 -0.383464 -0.385255 -0.375585 -0.373438 -0.366707 -0.369419 -0.373616 -0.372786 -0.441757 -0.440729 0.039774 0.039992 0.197316 0.192428 0.197158 0.192850 0.195963 0.189673 0.196386 0.189006 0.187183 0.221351 0.187561 0.221548 0.202441 0.216914 0.202620 0.216628 0.227561 0.237873 0.237892 0.227264 0.00000 -6.52185409e-03 5.89336549e-02 -2.20539676e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0166 0.1498 -5.6056 5.6076 -135.4878 -98.6575 -104.6308 29.0483 0.6650 0.0520 -22.5624 14.2679 8.2945 29.0483 0.6650 0.0520 -6.0770 -2.6463 -41.9277 -1.7779 6.4302 -299.1776 -0.1048 -0.9105 -15.8724 46.1269 -17479.8646 -595.1631 -775.6419 1456.5644 -2.5756 -23.3784 -2.5863 -18.7522 -1.1860 -2604.6532 -3035.7529 -234.7245 8.1519 -10.7265 95.9351 0 -728.2668217 2.753E-9 4.758E-5 -16.7746198,10.6078337,6.1667861,21.5967121,0.4944371,0.0386445 C01 [X(C12H20N2O2)] -0.0065219 0.0589337 -2.2053968 @ -0.000015880 -0.000017816 0.000070236 -0.000015108 -0.000080800 0.000022277 -0.000059707 0.000041212 0.000162227 0.000021967 -0.000214153 0.000061485 0.000012003 -0.000006337 0.000000306 -0.000006154 0.000020068 -0.000007143 -0.000002833 0.000009091 -0.000016478 0.000006249 -0.000006831 0.000000308 0.000014794 0.000006244 -0.000002801 -0.000009841 0.000009497 -0.000002912 -0.000040710 0.000030217 0.000017768 0.000018236 -0.000015956 0.000064172 0.000016426 -0.000069921 -0.000153535 -0.000001845 0.000121493 -0.000107684 0.000069454 -0.000050193 -0.000149053 0.000000796 0.000190449 -0.000081819 0.000000588 -0.000012964 0.000003500 -0.000002305 0.000015461 0.000019583 0.000003145 -0.000003672 -0.000014127 -0.000000620 0.000012743 -0.000000194 -0.000006973 0.000004005 -0.000018677 0.000001306 0.000012270 -0.000004795 -0.000000538 -0.000011693 0.000008113 -0.000004630 0.000012573 0.000022751 0.000006445 -0.000002953 0.000011744 0.000000059 -0.000012111 -0.000004899 -0.000001377 0.000011032 0.000004117 0.000007226 0.000010964 -0.000015012 0.000003013 0.000011447 -0.000022018 -0.000006050 0.000000195 -0.000032918 -0.000010680 0.000000430 0.000025108 -0.000007436 0.000006143 0.000010466 0.000005411 0.000012767 0.000035598 0.000012292 0.000013520 0.000014553 -0.000002869 -0.000038981 0.000048620 -0.000003854 -0.000007439 0.000031133 204.1405999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000138285 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H20N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 204.1405999999999 0 1 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1982.inp" -scrdir="/scratch/" chk=000138285-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138285 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 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 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| 0.000218 0.000049 0.140800 0.027399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.174614e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 929.9448623463 200 464 200 61 61 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 204.1405999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 15.075595 0.000000 2.435948 13.597060 0.000000 13.578178 2.435932 12.043141 0.000000 7.290634 8.733123 5.443735 6.857813 0.000000 8.728861 7.323093 6.859409 5.460670 1.545251 0.000000 6.593928 9.648503 4.466897 7.975038 1.545173 2.582537 0.000000 9.610729 6.590335 7.956386 4.462190 2.579452 1.545235 3.963615 0.000000 5.209652 11.062223 3.038714 9.350042 2.577258 3.962166 1.544952 5.156682 0.000000 11.044688 5.231415 9.345898 3.052307 3.961940 2.580098 5.162532 1.544879 6.504322 0.000000 4.893434 12.066221 2.474493 10.511752 3.956215 5.157206 2.574752 6.500383 1.542880 7.737017 0.000000 12.025795 4.891769 10.492556 2.473511 5.152048 3.956966 6.501290 2.572618 7.729229 1.543156 9.058446 0.000000 3.793927 13.479471 1.451249 11.878667 5.157532 6.504941 3.959165 7.736934 2.580302 9.068351 1.543334 10.309440 0.000000 13.447170 3.794322 11.867408 1.451176 6.503250 5.161304 7.743548 3.958196 9.066586 2.581318 10.317762 1.543203 11.638221 0.000000 1.223165 14.357322 1.216925 12.825561 6.353150 7.792924 5.526913 8.779651 4.108372 10.200626 3.686590 11.264224 2.581738 12.668873 0.000000 14.347901 1.223167 12.835236 1.216887 7.794602 6.378597 8.808449 5.522948 10.211878 4.126797 11.294538 3.685198 12.691037 2.582075 13.609873 0.000000 6.813790 8.751187 5.256514 6.933357 1.109956 2.179604 2.178290 2.802452 2.805116 4.242659 4.235893 5.261056 5.273766 6.667923 6.006734 7.843512 0.000000 7.455354 9.312708 5.636276 7.259848 1.110362 2.180224 2.180675 2.812290 2.803153 4.255425 4.249745 5.275458 5.275994 6.690329 6.523863 8.291283 1.775979 0.000000 8.795871 6.842220 6.963978 5.271138 2.180054 1.110051 2.807093 2.179452 4.249875 2.804123 5.267527 4.243640 6.681069 5.273452 7.881726 6.028388 2.538208 3.095684 0.000000 9.305632 7.542050 7.261120 5.685727 2.181086 1.110206 2.817909 2.180825 4.255179 2.813599 5.288410 4.249477 6.690975 5.291490 8.287591 6.594018 3.095878 2.533062 1.776222 0.000000 6.674168 9.288986 4.621700 7.846278 2.179163 2.813864 1.110189 4.249972 2.179892 5.278931 2.794094 6.678350 4.243330 7.818815 5.644968 8.558314 2.529223 3.095458 2.581407 3.148844 0.000000 7.336888 9.812726 5.056536 8.130817 2.180681 2.809203 1.110412 4.254925 2.183078 5.284688 2.816708 6.687339 4.251255 7.833739 6.200584 8.964123 3.094786 2.540083 3.123590 2.587946 1.776712 0.000000 9.244626 6.623216 7.819558 4.589439 2.802839 2.178596 4.242812 1.110046 5.265595 2.178796 6.664700 2.801258 7.805093 4.237366 8.522513 5.602108 2.567495 3.131980 2.535081 3.095035 4.431193 4.781269 0.000000 9.739786 7.335587 8.093682 5.051493 2.810392 2.180250 4.255816 1.110582 5.277527 2.182791 6.688133 2.801671 7.821469 4.250604 8.907904 6.198141 3.127281 2.586014 3.095373 2.534385 4.788498 4.454522 1.776506 0.000000 5.451336 11.531303 3.378799 9.655902 2.816782 4.255331 2.180990 5.286589 1.110536 6.693584 2.179714 7.821246 2.805439 9.208795 4.378704 10.602334 3.147469 2.585392 4.789020 4.444418 3.096316 2.531348 5.462377 5.171402 0.000000 4.522397 11.080075 2.695851 9.405276 2.801349 4.248392 2.181676 5.266592 1.107917 6.676012 2.171591 7.797041 2.810705 9.181729 3.554351 10.250961 2.571969 3.114990 4.448324 4.787023 2.542544 3.098213 5.139401 5.443366 1.777067 0.000000 11.512182 5.520253 9.650694 3.425481 4.255451 2.810697 5.288680 2.181890 6.692786 1.110417 7.830431 2.179643 9.209008 2.821477 10.589577 4.438971 4.782979 4.453677 3.126566 2.587280 5.467255 5.174986 3.096180 2.541826 6.822715 7.036763 0.000000 11.096544 4.535099 9.424474 2.699060 4.253369 2.816166 5.284242 2.181370 6.687121 1.108031 7.816108 2.172890 9.199219 2.798902 10.268758 3.562655 4.437463 4.792014 2.584043 3.148098 5.165109 5.466687 2.531179 3.097944 7.048123 6.806329 1.777676 0.000000 5.838128 12.219544 3.404286 10.654628 4.265188 5.296651 2.818262 6.706449 2.185629 7.843978 1.108814 9.219055 2.154567 10.411833 4.616098 11.439350 4.789903 4.467297 5.461857 5.192791 3.127921 2.604932 7.042660 6.842296 2.538996 3.093330 7.779581 7.963421 0.000000 4.981529 11.786245 2.731138 10.418979 4.247256 5.283738 2.814827 6.681618 2.181815 7.820472 1.107458 9.188902 2.171661 10.378771 3.844226 11.105720 4.423181 4.786004 5.158610 5.483718 2.577335 3.158443 6.784738 7.041189 3.096846 2.525555 7.960911 7.741873 1.782269 0.000000 12.169881 5.836320 10.632076 3.403394 5.300806 4.265636 6.708108 2.829379 7.840276 2.185348 9.220685 1.108894 10.403155 2.155259 11.402575 4.614733 5.477339 5.188993 4.796381 4.450971 7.056378 6.833928 3.164054 2.603074 7.774322 7.952448 2.525961 3.093696 9.340028 9.479270 0.000000 11.730522 4.960273 10.384875 2.717870 5.262656 4.243791 6.672942 2.797158 7.797550 2.181710 9.174210 1.107311 10.355989 2.170666 11.060333 3.826080 5.135492 5.442711 4.442528 4.782042 6.797125 7.031401 2.568100 3.112586 7.932843 7.707239 3.096468 2.538716 9.463360 9.264380 1.782265 0.000000 4.146129 13.876796 2.096131 12.132160 5.295420 6.697631 4.256039 7.837910 2.824013 9.216024 2.181134 10.392254 1.109300 11.760904 3.019804 13.017732 5.483455 5.178609 7.045448 6.817791 4.785889 4.440207 7.957050 7.764592 2.593259 3.159640 9.311066 9.475276 2.499378 3.089890 10.367434 10.475045 0.000000 4.128323 14.197683 2.096501 12.687874 6.079084 7.336527 4.755294 8.648088 3.529808 9.915810 2.184882 11.215542 1.108358 12.495951 3.006188 13.454745 6.252875 6.247834 7.435600 7.440984 4.909719 4.906412 8.760937 8.772950 3.804301 3.829263 9.999251 9.993970 2.455957 2.509659 11.340023 11.299202 1.788557 0.000000 14.155446 4.124551 12.669264 2.096626 7.332000 6.080757 8.650932 4.753455 9.909006 3.529985 11.218315 2.184774 12.489004 1.108379 13.423888 3.003768 7.426789 7.430155 6.259308 6.251882 8.776348 8.776213 4.913160 4.895002 9.990433 9.974254 3.808809 3.826407 11.342159 11.318177 2.447888 2.517813 12.566815 13.383713 0.000000 13.849209 4.152421 12.124463 2.096274 6.700552 5.291710 7.841805 4.259269 9.218272 2.814729 10.402669 2.181305 11.764266 1.109292 12.999731 3.024243 7.037567 6.835652 5.458564 5.186666 7.957700 7.774087 4.784449 4.462017 9.320918 9.462259 2.599509 3.122034 10.378307 10.497388 2.510181 3.089473 11.853462 12.577800 1.788625 0.000000 C12H20N2O2 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 0 204.1405999999999 AuxInfo=1/0/N:5,6,7,8,9,10,11,12,13,14,15,16,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:11.2,12.2,13.2,14.2,15.1,16.1/rA:36O1O1N2N2CCCCCCCCCCC2C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8;s9;s10;s3s11;s4s12;s1s3;s2s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1641150 0.0851772 0.0840784 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= 9316 NPrTT= 46756 LenC2= 7167 LenP2D= 22744. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.32D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 183 183 183 183 183 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -727.876847336723 -727.857747175610 0.019100161113 -728.065982650616 -0.208235475006 -726.994991414410 1.070991236206 -728.161643804791 -1.166652390381 -728.262515661755 -0.100871856964 -728.266455212826 -0.003939551072 -728.266817618796 -0.000362405969 -728.266823302471 -0.000005683675 -728.266840249985 -0.000016947514 -728.266838481261 0.000001768725 -728.266840450934 -0.000001969673 -728.266840474311 -0.000000023377 -728.266840480365 -0.000000006055 -728.266840480597 -0.000000000232 -728.266840480643 -0.000000000046 -728.266840480646 -0.000000000003 -728.266840481 17 7.245282053055e+02 -3.556093981280e+03 1.173354073148e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216608. IVT= 141358 IEndB= 141358 NGot= 939524096 MDV= 737367689 LenX= 737367689 LenY= 737327248 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206085890. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 8.48D-15 1.00D-09 XBig12= 1.66D+02 4.56D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 8.48D-15 1.00D-09 XBig12= 1.81D+02 2.86D+00. 108 vectors produced by pass 2 Test12= 8.48D-15 1.00D-09 XBig12= 8.07D-01 1.19D-01. 107 vectors produced by pass 3 Test12= 8.48D-15 1.00D-09 XBig12= 2.09D-04 2.05D-03. 50 vectors produced by pass 4 Test12= 8.48D-15 1.00D-09 XBig12= 1.66D-08 1.20D-05. 5 vectors produced by pass 5 Test12= 8.48D-15 1.00D-09 XBig12= 1.09D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 8.48D-15 1.00D-09 XBig12= 3.43D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 488 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 148.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.780 -0.605 132.399 17.704 -0.176 128.747 247.172 -2.064 249.899 60.746 0.210 232.582 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.500S 2017-07-12T16:41:23.000+02:00 -18.79977 -18.79973 -14.03155 -14.03154 -10.02610 -10.02609 -9.96456 -9.96454 -9.90786 -9.90782 -9.89599 -9.89592 -9.89393 -9.89390 -9.89188 -9.89179 -0.99681 -0.99677 -0.87688 -0.87686 -0.74542 -0.74033 -0.71945 -0.69148 -0.65601 -0.61605 -0.57605 -0.54364 -0.52269 -0.51846 -0.48809 -0.48699 -0.43720 -0.43443 -0.43005 -0.42056 -0.41735 -0.41472 -0.40997 -0.40679 -0.38780 -0.37974 -0.37792 -0.37713 -0.36392 -0.35837 -0.34961 -0.33742 -0.31928 -0.31869 -0.31364 -0.29668 -0.29543 -0.28515 -0.28362 -0.27866 -0.27179 -0.24617 -0.24431 -0.23844 -0.23818 -0.01590 -0.01567 0.01136 0.01148 0.04872 0.04887 0.07747 0.07840 0.08761 0.08990 0.09617 0.10079 0.11906 0.11925 0.13025 0.13396 0.14230 0.14325 0.15265 0.15450 0.15642 0.15787 0.16683 0.17082 0.17599 0.18244 0.18449 0.19048 0.19289 0.19692 0.19873 0.20878 0.21289 0.22675 0.22823 0.23237 0.23544 0.23689 0.24628 0.25457 0.26260 0.27421 0.28304 0.29331 0.29363 0.30136 0.30187 0.30721 0.32020 0.32373 0.32726 0.32947 0.35031 0.35880 0.36937 0.37622 0.38197 0.39044 0.40620 0.40705 0.43061 0.44256 0.45181 0.46406 0.47086 0.48748 0.50347 0.50385 0.53056 0.53581 0.54434 0.56940 0.57701 0.59231 0.62427 0.64074 0.65061 0.65800 0.68709 0.72307 0.73835 0.78563 0.78668 0.79987 0.81611 0.83089 0.83502 0.84995 0.86641 0.87377 0.88652 0.92372 0.92392 0.95349 0.96701 0.97407 0.98439 0.98732 1.01129 1.01714 1.02522 1.04734 1.08203 1.08428 1.11386 1.13254 1.14073 1.15689 1.16592 1.16732 1.17158 1.17894 1.19446 1.22609 1.26225 1.30332 1.33255 1.36012 1.38665 1.44909 1.54025 1.59245 1.59252 22.35483 22.35514 22.46507 22.50862 22.54501 22.57445 22.60318 22.62800 22.65091 22.67094 22.68210 22.68632 31.46207 31.46210 41.46648 41.46654 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O N N 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 -0.194163 -0.194257 0.027253 0.026543 -0.383474 -0.385265 -0.375595 -0.373443 -0.366716 -0.369431 -0.373622 -0.372802 -0.441758 -0.440729 0.039771 0.039996 0.197321 0.192433 0.197163 0.192856 0.195968 0.189678 0.196391 0.189008 0.187188 0.221352 0.187566 0.221552 0.202443 0.216917 0.202626 0.216634 0.227562 0.237872 0.237894 0.227267 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C C C C C -0.194163 -0.194257 0.027253 0.026543 0.006280 0.004753 0.010051 0.011957 0.041824 0.039687 0.045738 0.046459 0.023677 0.024432 0.039771 0.039996 0.00000 -1.35975079e-02 -2.20423187e+00 -9.19999487e-02 1.84780061e+02 -6.05173911e-01 1.32398545e+02 1.77044145e+01 -1.76378807e-01 1.28746675e+02 -11.9406 -3.4739 -0.0004 0.0007 0.0009 0.4066 9.4655 17.1387 24.9191 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4346 16.2260 24.8470 39.3111 45.0641 50.8972 64.7899 81.1278 92.2207 109.9553 118.0811 132.9040 146.7182 152.1512 157.3625 207.0502 231.0610 300.4436 314.7373 402.9420 444.8564 492.1543 504.9616 505.2368 523.5683 532.0126 533.0522 721.2116 723.1884 726.8965 741.6223 770.6770 809.7885 841.3978 863.4316 886.5835 941.4123 983.8773 986.5026 1013.4337 1026.4371 1039.2232 1068.8796 1077.6367 1081.9929 1088.9337 1105.7034 1136.2448 1143.5446 1198.5610 1205.4870 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