Gaussian 09 GINC-KIMIK2104 CBGUSER 000122686 EM64L-G09RevD.01 27-Aug-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 260.1607999999998 0 1 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18502.inp" -scrdir="/scratch/" chk=000122686.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 000122686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 7 10 10 17 18 8 10 11 9 17 26 8 9 21 22 23 24 25 12 13 14 27 15 28 16 29 16 30 18 19 20 31 32 33 34 35 36 1.4346 1.3768 1.2229 1.2282 1.2472 1.4385 1.3924 1.4242 1.4405 1.3868 1.016 1.5136 1.5226 1.0959 1.0937 1.0959 1.0953 1.095 1.3981 1.3982 1.3949 1.0854 1.3949 1.0819 1.3947 1.0855 1.395 1.087 1.4542 1.5053 1.5249 1.0934 1.0933 1.0938 1.093 1.0931 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 10 9 9 17 1 1 1 8 8 9 5 5 5 7 7 22 6 6 6 7 7 24 1 1 2 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 6 4 4 16 17 17 17 31 31 32 18 18 18 34 34 35 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 10 11 11 17 26 26 8 9 21 9 21 21 7 22 23 22 23 23 7 24 25 24 25 25 2 5 5 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 18 18 6 19 19 16 20 20 31 32 33 32 33 33 34 35 36 35 36 36 109.0366 109.5617 122.8006 127.4611 123.3211 117.6411 119.0376 104.3548 108.8368 108.8675 113.2052 110.6561 110.6477 103.21 112.9886 107.9785 111.7592 110.8599 109.8421 109.927 106.6097 109.1272 111.4478 110.7704 108.8448 121.3613 109.1748 129.4473 120.2158 120.2452 119.5389 120.2345 122.3852 117.3781 120.2225 123.5767 116.2008 120.0012 117.6348 122.3638 120.0041 118.6922 121.3037 119.9987 120.0156 119.9857 125.7465 121.8459 112.3989 121.4605 118.2703 120.2692 109.6812 109.4663 110.3072 109.2478 108.6352 109.4829 110.2405 110.2466 109.0708 111.2596 107.9724 107.9694 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 10 10 10 11 11 11 8 8 11 11 8 8 10 10 17 17 17 26 26 26 9 9 26 26 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 5 5 13 13 5 5 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 15 15 3 3 3 6 6 6 4 4 4 16 16 16 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 7 7 7 10 10 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 8 9 21 2 5 7 22 23 7 22 23 1 2 1 2 12 13 12 13 7 24 25 7 24 25 3 19 3 19 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 18 15 18 14 18 14 18 4 20 4 20 31 32 33 31 32 33 34 35 36 34 35 36 -19.5303 101.6038 -137.7114 -171.3426 10.0039 -16.0503 -136.9284 101.3827 168.4522 47.574 -74.1148 4.5382 -173.9729 179.7697 1.2587 -5.3526 174.5991 179.9945 -0.0537 90.0012 -149.0669 -31.6656 -89.8261 31.1057 148.507 -0.0009 178.9349 179.8242 -1.24 21.1608 142.8715 -94.2266 -97.0247 24.686 147.588 138.1109 -100.1784 22.7235 65.0512 -52.9247 -174.2678 -179.401 62.6231 -58.72 -54.532 -172.5079 66.149 179.9541 0.5024 0.002 -179.4497 -179.955 0.1316 -0.0029 -179.9163 -0.0066 -179.8783 179.472 -0.3997 0.0084 -179.993 179.928 -0.0734 0.0121 -179.9546 179.8775 -0.0893 -0.013 179.9538 179.9885 -0.0448 179.9803 0.002 0.0136 -179.9647 -13.116 106.7357 -132.7343 167.9008 -72.2475 48.2825 -118.3233 118.4525 0.0647 61.6557 -61.5685 -179.9563 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 11628 NPrTT= 59808 LenC2= 9504 LenP2D= 30487. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 4.84D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00135 0.00374 0.00435 0.00485 0.00805 0.01063 0.01369 0.01422 0.01651 0.01840 0.01906 0.01990 0.02112 0.02117 0.02136 0.02147 0.02153 0.02155 0.02198 0.03318 0.03536 0.03862 0.04038 0.04653 0.04811 0.05276 0.05694 0.06104 0.06960 0.07026 0.07297 0.07612 0.08134 0.08493 0.09428 0.09488 0.12910 0.15270 0.15736 0.15901 0.16000 0.16003 0.16013 0.16031 0.16066 0.16110 0.16191 0.16369 0.16438 0.20013 0.21578 0.21993 0.22508 0.23028 0.23991 0.24304 0.24753 0.24996 0.25008 0.25046 0.25141 0.25869 0.26635 0.29851 0.29887 0.30385 0.31687 0.33636 0.34104 0.34170 0.34242 0.34289 0.34331 0.34371 0.34409 0.34450 0.34487 0.34511 0.34712 0.35165 0.35340 0.35382 0.35709 0.37981 0.39037 0.40233 0.41199 0.42013 0.42452 0.43738 0.45076 0.45581 0.45847 0.46364 0.47237 0.47789 0.48991 0.59294 0.84450 0.87577 0.94339 RFO step: Lambda=-6.44070456D-09. 1 2 3 0.00205702 0.00000193 0.00000000 0.00000133 0.00000006 0.00000006 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 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 2.82899 2.67684 2.34871 2.39837 2.39488 2.79280 2.66284 2.68848 2.76283 2.62879 1.93024 2.93534 2.90072 2.08262 2.09159 2.08752 2.09420 2.09070 2.69081 2.69539 2.65809 2.06664 2.65011 2.06230 2.68060 2.06919 2.68805 2.06943 2.83445 2.87935 2.88548 2.08483 2.08589 2.08513 2.09010 2.09036 2.07938 1.92669 1.96145 2.12376 2.19795 2.12364 2.05563 2.10204 1.83185 1.88950 1.85495 1.98635 1.96663 1.92571 1.81070 1.93295 1.93576 1.94080 1.95034 1.89314 1.94860 1.93276 1.86069 1.90414 1.91811 1.89868 2.13170 1.89226 2.25922 2.07729 2.12682 2.07908 2.10067 2.10850 2.07401 2.08863 2.08895 2.10561 2.11179 2.07117 2.10022 2.12473 2.10103 2.05743 2.06147 2.14469 2.07702 2.12497 2.14091 2.01730 2.10593 2.10221 2.07505 1.90320 1.90303 1.98168 1.86956 1.90300 1.90012 1.93981 1.93946 1.90114 1.87650 1.90364 1.90266 -0.05738 2.06985 -2.14463 -3.10346 0.04061 -0.02954 -2.11332 2.06690 3.11909 1.03531 -1.06765 -0.00544 3.13888 3.12876 -0.01011 0.00324 -3.13916 -3.13032 0.01047 2.01902 -2.13866 -0.07598 -1.05701 1.06850 3.13118 0.01527 -3.13140 3.08957 -0.05709 0.05058 2.12898 -2.03594 -2.01220 0.06619 2.18446 2.06159 -2.14320 -0.02493 1.03014 -1.11180 3.09104 3.05950 0.91756 -1.16278 -0.99304 -3.13499 1.06786 3.14065 0.00165 -0.00016 -3.13916 3.14158 -0.00126 -0.00082 3.13953 0.00106 -3.14082 3.14011 -0.00177 0.00094 -3.14105 -3.13940 0.00180 -0.00095 3.14092 3.14094 -0.00039 -0.00006 3.14127 -3.14126 0.00007 -3.13609 0.00574 0.00577 -3.13558 -0.97266 1.06323 -3.09821 2.17406 -2.07324 0.04850 -2.10548 2.08870 -0.00767 1.03587 -1.05314 3.13368 -0.00001 0.00001 -0.00001 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 0.00000 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 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 0.00000 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 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 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-0.00075 -0.00031 -0.00024 -0.00026 -0.00009 -0.00003 -0.00004 0.00018 0.00030 -0.00004 0.00008 -0.00105 -0.00111 -0.00111 -0.00118 -0.00123 -0.00123 -0.00102 -0.00107 -0.00107 0.00041 0.00036 0.00043 0.00048 0.00043 0.00049 0.00034 0.00029 0.00036 -0.00009 -0.00011 0.00000 -0.00003 0.00008 0.00013 0.00000 0.00004 0.00001 0.00000 0.00003 0.00002 0.00001 0.00001 -0.00004 -0.00004 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00208 -0.00179 -0.00186 -0.00221 -0.00192 -0.00199 -0.00016 -0.00015 -0.00012 -0.00018 -0.00016 -0.00014 -0.00005 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 0.00001 0.00002 -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 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00002 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-0.00001 -0.00004 0.00169 0.00163 0.00166 -0.00053 -0.00051 0.00199 0.00199 0.00200 0.00089 0.00089 0.00090 -0.00100 -0.00098 0.00016 0.00018 -0.00005 -0.00008 -0.00130 -0.00134 -0.00015 -0.00012 -0.00013 -0.00006 -0.00003 -0.00004 0.00013 0.00022 0.00004 0.00013 -0.00213 -0.00219 -0.00219 -0.00229 -0.00235 -0.00236 -0.00208 -0.00213 -0.00214 0.00042 0.00039 0.00047 0.00053 0.00050 0.00058 0.00034 0.00031 0.00039 -0.00009 -0.00017 -0.00006 -0.00014 0.00009 0.00020 0.00005 0.00016 0.00002 0.00000 0.00010 0.00008 -0.00001 0.00001 -0.00012 -0.00011 0.00002 -0.00003 0.00005 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00004 0.00008 -0.00001 0.00003 -0.00216 -0.00189 -0.00192 -0.00224 -0.00197 -0.00200 -0.00026 -0.00025 -0.00021 -0.00030 -0.00028 -0.00025 2.82879 2.67684 2.34868 2.39838 2.39488 2.79279 2.66284 2.68846 2.76280 2.62883 1.93024 2.93534 2.90067 2.08264 2.09163 2.08748 2.09420 2.09070 2.69081 2.69539 2.65808 2.06664 2.65010 2.06230 2.68059 2.06918 2.68806 2.06943 2.83444 2.87932 2.88544 2.08484 2.08583 2.08516 2.09009 2.09037 2.07937 1.92675 1.96146 2.12374 2.19797 2.12364 2.05565 2.10201 1.83193 1.88966 1.85496 1.98619 1.96662 1.92566 1.81069 1.93289 1.93582 1.94083 1.95032 1.89313 1.94874 1.93273 1.86071 1.90410 1.91801 1.89867 2.13172 1.89224 2.25922 2.07728 2.12683 2.07907 2.10069 2.10845 2.07405 2.08863 2.08895 2.10560 2.11178 2.07118 2.10023 2.12473 2.10107 2.05739 2.06148 2.14470 2.07700 2.12493 2.14098 2.01727 2.10593 2.10221 2.07505 1.90330 1.90310 1.98154 1.86971 1.90283 1.90013 1.93985 1.93943 1.90119 1.87648 1.90363 1.90262 -0.05569 2.07148 -2.14297 -3.10399 0.04010 -0.02755 -2.11133 2.06890 3.11998 1.03620 -1.06675 -0.00644 3.13790 3.12891 -0.00994 0.00319 -3.13925 -3.13162 0.00913 2.01887 -2.13878 -0.07611 -1.05707 1.06847 3.13114 0.01540 -3.13118 3.08962 -0.05696 0.04845 2.12679 -2.03813 -2.01450 0.06384 2.18211 2.05951 -2.14533 -0.02707 1.03056 -1.11142 3.09151 3.06003 0.91806 -1.16220 -0.99271 -3.13468 1.06825 3.14055 0.00147 -0.00022 -3.13930 -3.14152 -0.00106 -0.00077 3.13969 0.00108 -3.14082 3.14021 -0.00169 0.00093 -3.14105 -3.13952 0.00169 -0.00092 3.14089 3.14098 -0.00039 -0.00009 3.14129 -3.14130 0.00008 -3.13605 0.00582 0.00577 -3.13555 -0.97481 1.06134 -3.10013 2.17182 -2.07521 0.04650 -2.10574 2.08845 -0.00788 1.03558 -1.05342 3.13343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.009176 0.002057 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.679801e-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 4 5 5 5 6 6 6 7 7 7 8 8 9 9 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 19 20 20 20 7 10 10 17 18 8 10 11 9 17 26 8 9 21 22 23 24 25 12 13 14 27 15 28 16 29 16 30 18 19 20 31 32 33 34 35 36 1.497 1.4165 1.2429 1.2692 1.2673 1.4779 1.4091 1.4227 1.462 1.3911 1.0214 1.5533 1.535 1.1021 1.1068 1.1047 1.1082 1.1064 1.4239 1.4263 1.4066 1.0936 1.4024 1.0913 1.4185 1.095 1.4225 1.0951 1.4999 1.5237 1.5269 1.1032 1.1038 1.1034 1.106 1.1062 1.1004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 8 10 9 9 17 1 1 1 8 8 9 5 5 5 7 7 22 6 6 6 7 7 24 1 1 2 5 5 12 11 11 14 11 11 15 12 12 16 13 13 16 14 14 15 3 3 6 4 4 16 17 17 17 31 31 32 18 18 18 34 34 35 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 10 10 11 11 17 26 26 8 9 21 9 21 21 7 22 23 22 23 23 7 24 25 24 25 25 2 5 5 12 13 13 14 27 27 15 28 28 16 29 29 16 30 30 15 18 18 6 19 19 16 20 20 31 32 33 32 33 33 34 35 36 35 36 36 110.3913 112.3831 121.6825 125.9331 121.6756 117.7787 120.4382 104.9575 108.2605 106.2805 113.8097 112.6796 110.3352 103.7452 110.7496 110.911 111.1998 111.7461 108.4688 111.6464 110.739 106.6094 109.0994 109.8994 108.7861 122.1376 108.4183 129.4439 119.0198 121.858 119.1222 120.3595 120.8082 118.8322 119.6699 119.6878 120.6423 120.9968 118.6693 120.3339 121.7379 120.3802 117.8819 118.1137 122.8818 119.0046 121.7519 122.6649 115.5826 120.6609 120.4475 118.8916 109.0455 109.0355 113.5419 107.118 109.0337 108.8691 111.1426 111.1228 108.9274 107.5156 109.0706 109.0142 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 10 10 10 11 11 11 8 8 11 11 8 8 10 10 17 17 17 26 26 26 9 9 26 26 1 1 1 9 9 9 21 21 21 1 1 1 8 8 8 21 21 21 5 5 13 13 5 5 12 12 11 11 27 27 11 11 28 28 12 12 29 29 13 13 30 30 14 14 15 15 3 3 3 6 6 6 4 4 4 16 16 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 7 7 7 10 10 8 8 8 8 8 8 10 10 10 10 11 11 11 11 9 9 9 9 9 9 17 17 17 17 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 8 9 21 2 5 7 22 23 7 22 23 1 2 1 2 12 13 12 13 7 24 25 7 24 25 3 19 3 19 5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 14 27 14 27 15 28 15 28 16 29 16 29 16 30 16 30 15 18 15 18 14 18 14 18 4 20 4 20 31 32 33 31 32 33 34 35 36 34 35 -3.2877 118.5938 -122.878 -177.8154 2.3268 -1.6926 -121.0842 118.4248 178.7107 59.319 -61.1719 -0.3114 179.8445 179.2647 -0.5794 0.1854 -179.8608 -179.354 0.5997 115.6813 -122.5361 -4.3531 -60.5619 61.2206 179.4036 0.8747 -179.4158 177.0195 -3.2711 2.8981 121.9815 -116.6506 -115.2908 3.7926 125.1605 118.1204 -122.7962 -1.4283 59.0225 -63.7017 177.1036 175.2966 52.5724 -66.6223 -56.8973 -179.6214 61.1838 179.9457 0.0944 -0.0093 -179.8606 -180.0009 -0.0721 -0.0472 179.8816 0.0609 -179.9555 179.9151 -0.1013 0.054 -179.969 -179.8741 0.1029 -0.0543 179.9612 179.9624 -0.0221 -0.0035 179.9817 -179.981 0.0042 -179.6849 0.3289 0.3307 -179.6554 -55.7291 60.9187 -177.5144 124.5644 -118.7878 2.7791 -120.635 119.6735 -0.4397 59.3512 -60.3403 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267965 0.000000 4.514454 6.708537 0.000000 8.488871 7.005334 11.973775 0.000000 2.256938 2.366074 5.783949 6.414413 0.000000 2.874115 4.792179 2.328519 10.534928 4.386769 0.000000 1.434569 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13234 0.85928 0.95169 0.89020 1.09048 1.07263 1.28651 0.26646 0.22239 0.44543 1.13247 0.85920 0.97418 0.84055 1.27419 1.07335 1.05574 0.41262 0.22676 0.36969 1.13245 0.85926 0.97142 0.83733 1.31560 1.05710 1.03431 0.44078 0.24797 0.34096 1.13250 0.85919 0.97428 0.86009 1.24234 1.18252 0.95456 0.35939 0.31142 0.34369 1.15906 0.83111 0.81688 0.69615 0.97847 0.97500 1.17386 0.15679 0.08486 0.39226 1.15912 0.83122 0.82488 0.67421 0.95813 1.02797 1.14522 0.07137 0.21400 0.42193 1.17435 0.81395 0.74857 0.54359 0.93544 0.70073 0.95562 0.05643 -0.01125 0.15190 1.17418 0.81418 0.73347 0.64478 0.84635 0.88971 0.95888 0.04906 0.11591 0.21897 1.17424 0.81420 0.73568 0.61634 0.81445 0.95294 0.90835 0.06470 0.23961 0.12875 1.17439 0.81423 0.79758 0.11291 0.82019 0.88938 0.81096 0.12335 0.09062 0.14105 1.17436 0.81403 0.76960 0.26940 0.81096 0.96454 0.81586 -0.07268 -0.18526 0.17708 1.17427 0.81402 0.74566 0.53713 0.93690 0.91595 0.80846 0.08267 0.11805 0.25135 1.17428 0.81400 0.74852 0.56858 0.92603 0.95385 0.77530 0.01413 0.16205 0.22239 1.17435 0.81388 0.75099 0.58393 0.92745 0.94647 0.75638 0.05206 0.14397 0.22686 1.17437 0.81393 0.75486 0.56809 0.93767 0.94537 0.73813 0.12469 0.13252 0.20666 1.17427 0.81385 0.75753 0.40591 0.91769 0.92846 0.80848 -0.09827 -0.26590 0.19523 1.17452 0.81421 0.79602 0.19962 0.89189 0.84809 0.76216 0.08672 0.07407 0.13498 1.17458 0.81380 0.79378 0.31794 0.91469 0.88644 0.68346 0.07353 0.07217 0.16966 1.17414 0.81428 0.72768 0.70536 0.90232 0.92225 0.93813 0.18508 0.20044 0.22780 1.17417 0.81423 0.72778 0.70909 0.93560 0.89104 0.92567 0.25304 0.17113 0.19788 0.51673 0.19276 0.51702 0.24731 0.51789 0.21433 0.51628 0.24109 0.51147 0.22614 0.49630 0.17475 0.52115 0.23693 0.51028 0.17887 0.52057 0.22486 0.51254 0.20082 0.50795 0.22924 0.50935 0.24725 0.51118 0.25815 0.51065 0.25423 0.51065 0.25498 0.50837 0.22450 -2.5015 -3.7448 0.4529 4.5261 -139.9990 -126.2468 -113.8669 -25.2923 -13.9716 1.4464 -13.2947 0.4574 12.8374 -25.2923 -13.9716 1.4464 -153.6699 -9.5090 -4.8158 66.4539 22.3512 21.7029 -14.5755 5.0189 4.0145 -2.4368 -11972.0882 -1158.4465 -304.7574 -998.9582 -468.9496 18.1313 -5.7436 20.2485 -6.8475 -2144.2353 -1847.8805 -230.0458 -49.5463 -11.4826 10.1682 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329028 0.000000 4.865612 7.131422 0.000000 8.597708 7.050608 12.451330 0.000000 2.292039 2.399107 6.168207 6.496476 0.000000 2.889262 5.027972 2.324673 10.971349 4.595026 0.000000 1.497035 3.575532 3.888966 8.854922 2.384916 2.479802 0.000000 2.419558 3.610800 5.010025 7.545784 1.477884 3.874666 1.553313 0.000000 2.457110 4.508733 2.831574 9.760264 3.482370 1.462027 1.534997 2.587297 0.000000 1.416521 1.242882 6.102988 7.241922 1.409114 4.161330 2.392779 2.399118 3.442246 0.000000 3.670664 3.039728 7.445543 5.096828 1.422682 5.959798 3.758246 2.533129 4.764167 2.522404 0.000000 4.717472 4.447241 7.760128 4.865890 2.452960 6.634688 4.392052 2.889671 5.284470 3.786697 1.423915 0.000000 4.381556 2.917354 8.616009 4.242461 2.490096 6.907513 4.856202 3.848272 5.851007 3.003303 1.426338 2.457403 0.000000 6.035762 5.420306 9.123500 3.702661 3.744510 8.014014 5.794967 4.295911 6.656086 4.974344 2.455744 1.406603 2.829193 0.000000 5.771679 4.258466 9.849767 2.840105 3.759638 8.232769 6.144101 4.978382 7.103615 4.403854 2.445685 2.813615 1.402378 2.436635 0.000000 6.504778 5.369419 10.106559 2.407200 4.279146 8.750141 6.569587 5.190094 7.480372 5.249182 2.856832 2.458822 2.467536 1.418511 1.422456 0.000000 4.158673 6.374120 1.269161 12.218257 5.817082 1.391097 3.537193 4.893586 2.491712 5.478291 7.173913 7.714718 8.205011 9.102384 9.511771 9.942286 0.000000 7.994104 6.736817 11.554231 1.267317 5.778635 10.233142 8.063728 6.662049 8.948843 6.714418 4.356073 3.850085 3.822266 2.563630 2.518377 1.499927 11.420192 0.000000 5.036141 7.123184 2.453532 13.409276 6.983345 2.467244 4.751165 6.217414 3.845876 6.407437 8.377901 9.050796 9.288247 10.442869 10.641455 11.194153 1.523684 12.683108 0.000000 8.958304 7.972747 12.069820 2.428749 6.676074 10.992746 8.804056 7.306198 9.626857 7.780481 5.293154 4.417806 5.073842 3.011319 3.902659 2.606608 12.086939 1.526928 13.434824 0.000000 2.093017 4.227017 3.716661 9.517403 3.145948 2.723775 1.102075 2.224290 2.178657 3.113674 4.466830 5.011373 5.570902 6.401775 6.838353 7.223924 3.457307 8.704285 4.582778 9.394014 0.000000 3.195778 4.307237 4.951932 7.579264 2.137343 4.046822 2.209356 1.106819 2.601273 3.154874 2.847467 2.861922 4.196341 4.191961 5.180419 5.209891 4.990622 6.623926 6.412669 7.134822 2.982083 0.000000 3.161262 4.292620 5.382412 7.602272 2.137714 4.581264 2.214618 1.104668 3.369374 3.137607 2.861269 2.885800 4.207733 4.216933 5.197082 5.232050 5.423608 6.647384 6.754479 7.158966 2.387675 1.794435 0.000000 2.720247 4.317062 3.616293 9.289536 3.372126 2.124411 2.167383 2.771514 1.108204 3.364832 4.502773 5.052370 5.488342 6.346727 6.689019 7.088242 3.236872 8.520739 4.482496 9.231563 3.087056 2.511199 3.751522 0.000000 3.424154 5.476087 2.316059 10.181508 4.093090 2.070329 2.176302 2.893655 1.106352 4.334768 5.259112 5.505630 6.483468 6.851879 7.646842 7.836688 2.513240 9.269494 4.025028 9.786329 2.525615 2.661232 3.442263 1.800501 0.000000 2.650728 4.576508 3.236762 10.952141 4.651730 1.021439 2.802933 4.237521 2.138423 3.920580 6.024861 6.888821 6.794420 8.245029 8.160235 8.832845 2.101948 10.315601 2.614308 11.197069 3.102014 4.544061 5.014252 2.533819 2.989786 0.000000 4.736952 4.987211 7.102812 5.822768 2.691498 6.270946 4.070165 2.519131 4.862327 4.100544 2.195139 1.093617 3.456633 2.158284 3.907067 3.438875 7.214561 4.720063 8.624118 5.028248 4.600165 2.303650 2.329074 4.745702 4.880698 6.677281 0.000000 4.100680 2.175644 8.661295 4.893229 2.730192 6.753271 4.897761 4.203420 5.883443 2.687724 2.183415 3.446656 1.091322 3.920512 2.172030 3.455998 8.098656 4.690125 9.040905 6.038509 5.608407 4.678955 4.683688 5.520300 6.663559 6.481647 4.362523 0.000000 6.872697 6.455929 9.522754 4.060875 4.609276 8.640019 6.446352 4.900267 7.229983 5.917698 3.438657 2.157614 3.924030 1.094966 3.437696 2.186320 9.635622 2.803536 11.037142 2.648412 6.993552 4.658709 4.685579 6.950735 7.273061 8.970791 2.459311 5.015331 0.000000 6.489575 4.686958 10.764873 2.480850 4.657093 9.032049 7.028457 5.964426 7.982280 5.081010 3.443498 3.908530 2.172384 3.420548 1.095096 2.163229 10.348893 2.683977 11.405283 4.202617 7.724546 6.201836 6.217017 7.529364 8.596332 8.866637 5.001848 2.512436 4.333995 0.000000 5.540743 7.691408 2.751803 13.992095 7.504313 3.212279 5.192055 6.667708 4.497864 6.951367 8.913749 9.550378 9.860525 10.955419 11.218589 11.746068 2.153103 13.241685 1.103247 13.964444 4.791226 6.954629 7.052495 5.289368 4.568135 3.401643 9.076834 9.627408 11.522219 12.000265 0.000000 5.919459 7.948873 2.782939 14.112119 7.772124 3.177457 5.585382 6.978818 4.474996 7.242537 9.132773 9.756399 10.051016 11.129616 11.380551 11.901854 2.153388 13.374614 1.103805 14.092488 5.516185 7.033332 7.563602 4.956770 4.537466 3.372826 9.300303 9.821735 11.689070 12.146669 1.775505 0.000000 4.744476 6.630865 3.368038 13.210014 6.858551 2.577174 4.798023 6.312731 4.038783 6.081951 8.256561 9.082537 9.024284 10.460096 10.403735 11.085172 2.209558 12.573583 1.103402 13.434865 4.713849 6.606491 6.931618 4.560910 4.490279 2.274160 8.782955 8.654631 11.145072 11.087363 1.796844 1.795456 0.000000 8.911510 8.097730 11.893534 3.162504 6.637962 10.941994 8.657434 7.138823 9.567459 7.806554 5.315641 4.315344 5.275469 2.978092 4.241231 2.903966 11.974544 2.184743 13.342136 1.106031 9.133658 7.033839 6.827779 9.292863 9.660963 11.197704 4.791858 6.279060 2.430845 4.672951 13.794099 14.039297 13.391933 0.000000 8.928693 8.112530 11.707773 3.157214 6.649448 10.732508 8.662025 7.149461 9.330749 7.821127 5.326332 4.325492 5.285292 2.987009 4.248880 2.910678 11.786827 2.184601 13.172588 1.106172 9.310670 6.814203 7.069660 8.873105 9.417524 10.997767 4.802565 6.289446 2.438314 4.678836 13.743412 13.761293 13.226396 1.784197 0.000000 9.972623 8.860659 13.161943 2.526604 7.703715 12.053839 9.873119 8.387028 10.697748 8.754666 6.302098 5.497383 5.943694 4.091792 4.669444 3.513719 13.165209 2.152275 14.502215 1.100358 10.467096 8.221792 8.244510 10.276115 10.873545 12.231698 6.128322 6.840107 3.740532 4.752781 15.041587 15.157430 14.479389 1.797047 1.796532 0.000000 1.1279868 0.1086060 0.1006558 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= 217 217 218 218 218 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 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 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9351 LenP2D= 29865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.21D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 216 216 216 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.841932777960 -951.610750137485 0.231182640475 -952.166205593954 -0.555455456470 -952.247724174907 -0.081518580952 -952.303628139071 -0.055903964164 -952.310059636680 -0.006431497609 -952.310796379880 -0.000736743199 -952.310859304327 -0.000062924448 -952.310876595528 -0.000017291200 -952.311063375954 -0.000186780426 -952.311063009493 0.000000366461 -952.311063776885 -0.000000767393 -952.311063863531 -0.000000086646 -952.311063894576 -0.000000031045 -952.311063897795 -0.000000003220 -952.311063897879 -0.000000000084 -952.311063897891 -0.000000000011 -952.311063898 17 9.492382612523e+02 -5.173619835128e+03 1.797076345450e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.84153993e-01 -1.47331393e+00 1.78167771e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020906612 0.018983220 -0.005249579 0.014124520 0.031589320 0.008637069 0.011409021 -0.048559969 -0.024829229 0.016843013 0.027390574 0.007867463 0.016643096 0.000129275 0.010538073 -0.008779399 -0.001748498 0.004910611 -0.010631300 -0.026203780 -0.004435806 0.005724861 -0.018695464 -0.013465639 -0.004243493 -0.000787868 0.002313742 0.013030829 0.003169385 0.000230084 -0.025657707 0.010186054 -0.002621236 -0.000080777 -0.015857556 -0.003813213 0.014728020 0.017768926 0.006340145 -0.012662425 -0.006818500 -0.003367432 -0.010889349 0.010216637 0.000401475 0.007592629 -0.008509588 -0.000260550 -0.005989158 0.041229540 0.021035718 0.018052207 -0.017784237 -0.000598201 -0.006369323 0.004369890 -0.001658021 0.001393998 0.004816369 0.001201290 -0.005222711 0.000223454 0.000143389 0.000711345 -0.005369751 0.002170493 0.000171555 -0.008188418 -0.007067644 0.010152856 -0.000575215 0.002760257 -0.000304952 -0.006718208 -0.002055064 -0.001602331 0.003791380 -0.000721309 -0.005843331 -0.002750931 -0.001734017 -0.010215351 0.003127525 -0.001345662 0.004753115 -0.003646132 0.000081072 0.006468175 0.000624248 0.001071864 -0.003090727 -0.002116537 -0.001040769 -0.003955497 0.001632133 0.007099627 -0.001482290 0.008079072 0.000582813 -0.003152153 -0.007048558 -0.005577000 -0.004249759 -0.008396754 0.001448524 0.003529405 0.002448963 0.001006663 0.048559969 0.011552807 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.333219581782 -952.333230510508 -0.000010928725 -952.333230470485 0.000000040023 -952.333230536709 -0.000000066224 -952.333230548992 -0.000000012283 -952.333230550102 -0.000000001110 -952.333230550217 -0.000000000115 -952.333230550237 -0.000000000020 -952.333230550 8 9.478892842745e+02 -5.106931941133e+03 1.764609341896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=371777800. IVT= 183342 IEndB= 183342 NGot= 2818572288 MDV= 2453119041 LenX= 2453119041 LenY= 2453064776 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826137 -18.773370 -18.752684 -18.740971 -14.082468 -14.041822 -10.071063 -10.014081 -10.000744 -9.991779 -9.984116 -9.983079 -9.961919 -9.932455 -9.931711 -9.926150 -9.921031 -9.919069 -9.911570 -9.902410 -1.040192 -0.964510 -0.955456 -0.947019 -0.906451 -0.859375 -0.797313 -0.750821 -0.719232 -0.701312 -0.692259 -0.673262 -0.651784 -0.617494 -0.603625 -0.563766 -0.554964 -0.539196 -0.511470 -0.506297 -0.501019 -0.471350 -0.455967 -0.442867 -0.431857 -0.423714 -0.423037 -0.411995 -0.406692 -0.402390 -0.400689 -0.397885 -0.393770 -0.389112 -0.371497 -0.370218 -0.362641 -0.358886 -0.351998 -0.348071 -0.336841 -0.333299 -0.323151 -0.318753 -0.318059 -0.283625 -0.273622 -0.252215 -0.247774 -0.231868 -0.217873 -0.213706 -0.202542 -0.098943 -0.057383 -0.040062 -0.032932 0.001678 0.004192 0.043043 0.051482 0.061804 0.072264 0.083783 0.091017 0.095858 0.099511 0.103648 0.108588 0.113262 0.121868 0.127702 0.132534 0.136714 0.144239 0.146610 0.153298 0.160029 0.167739 0.168808 0.171721 0.179386 0.181766 0.188566 0.208175 0.216599 0.221321 0.227773 0.238107 0.240166 0.246198 0.246908 0.249097 0.256500 0.263298 0.268879 0.274544 0.278298 0.290452 0.294579 0.299505 0.312134 0.318155 0.319141 0.328452 0.329048 0.338402 0.345493 0.349711 0.353915 0.360980 0.364374 0.376051 0.379699 0.387608 0.392171 0.400618 0.404964 0.421782 0.424666 0.432170 0.446504 0.449404 0.454006 0.464274 0.474396 0.486288 0.491183 0.501966 0.510346 0.541336 0.549637 0.568132 0.588215 0.591758 0.605324 0.619395 0.628598 0.642389 0.664364 0.667797 0.685499 0.713087 0.718632 0.739230 0.752400 0.760482 0.766732 0.785631 0.810570 0.818099 0.824838 0.830626 0.855416 0.864106 0.870705 0.890716 0.899333 0.916238 0.920695 0.940718 0.949065 0.955155 0.975478 1.005748 1.019175 1.033297 1.042787 1.049908 1.053338 1.079057 1.086513 1.092572 1.104329 1.114143 1.121425 1.126726 1.134751 1.224044 1.235264 1.242220 1.287584 1.301600 1.317393 1.373972 1.425450 1.443225 1.481498 1.636195 1.650468 1.668139 1.751267 22.269393 22.362975 22.384301 22.450980 22.498118 22.554833 22.556733 22.576189 22.597369 22.604474 22.607957 22.652787 22.730913 22.768864 31.454723 31.485856 41.482749 41.530766 41.535307 41.541723 29.115715 29.116984 29.117283 29.117946 22.045040 22.045889 15.958245 15.959292 15.958210 15.956918 15.956992 15.957010 15.957112 15.954106 15.953889 15.953696 15.954126 15.953730 15.955283 15.954685 2.327113 2.670391 2.459349 2.618892 2.090401 2.125788 1.569466 1.693376 1.690648 1.598540 1.539588 1.542448 1.594008 1.708537 1.585005 1.544648 1.633711 1.750087 1.311847 1.413387 1.389767 1.560630 1.240405 1.457565 1.516207 1.599060 1.496292 1.290521 1.357521 1.461811 1.058414 1.459273 1.214190 1.882912 1.255495 1.426929 1.735483 1.669370 1.085005 2.054504 1.784218 1.991649 1.515411 1.538272 1.538605 1.630451 2.349057 2.436838 1.161246 2.013351 1.666987 2.347243 2.350578 1.837383 1.391266 2.246297 2.111049 1.971422 2.176907 1.237015 1.508662 1.355436 1.652727 1.213064 1.634617 1.601042 1.716077 1.459083 1.513411 1.564183 1.312196 1.711292 1.196345 1.346403 1.172724 1.497387 1.411480 1.341144 1.162912 1.125337 1.490774 1.418981 1.419473 1.523215 1.580512 1.806811 1.594591 1.615656 1.902822 1.456484 1.398383 1.323677 1.734988 1.380740 1.751325 1.690591 1.670338 1.373680 1.638783 2.076504 1.268547 1.994691 1.657941 1.655768 1.624674 1.857402 1.812875 1.721991 1.648576 1.731156 2.075469 1.891942 2.068138 1.741817 2.818418 1.995198 2.001628 2.016205 1.980262 2.157035 1.939475 1.541242 2.089351 2.111703 1.950956 2.355387 2.858056 3.256772 1.928104 2.733981 2.061831 2.498828 2.136097 2.274116 2.884304 2.242954 2.949789 2.144689 2.378169 2.280908 2.287618 2.371070 2.473529 2.390410 2.474476 2.595383 2.590891 2.370280 2.567833 2.809820 2.559560 2.827577 2.905961 2.813043 2.699018 2.733307 2.940381 2.926824 2.852980 2.862379 2.756140 2.846863 2.856950 2.872786 2.754552 2.942395 2.893503 2.937666 2.550490 2.567767 2.844307 2.825733 2.682825 2.751121 2.749032 2.992781 2.893477 2.810780 2.584708 2.833098 2.917817 2.754742 3.312396 2.713410 2.916869 3.305500 3.540969 3.612312 5.069724 5.109596 4.913350 5.259864 57.410766 57.396246 57.406244 57.415726 57.413146 57.398090 57.407585 57.403353 57.385587 57.380366 57.392112 57.387239 57.400490 57.382560 80.074550 80.072242 105.848854 105.845144 105.844549 105.843512 9.478892842745D+02 PT5432.900S 2017-08-27T12:55:36.000+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 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.217399 -0.218759 -0.237190 -0.219985 -0.264446 -0.328063 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5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13245 0.85922 0.95441 0.91084 1.06728 1.05303 1.28332 0.28310 0.25826 0.45828 1.13253 0.85915 0.97770 0.85265 1.25911 1.06374 1.05853 0.41195 0.23649 0.37889 1.13252 0.85922 0.97229 0.85902 1.30822 1.03203 1.03880 0.45949 0.22737 0.38635 1.13255 0.85915 0.97699 0.86703 1.24708 1.15975 0.95460 0.37036 0.30555 0.35230 1.15913 0.83109 0.81716 0.71737 0.96692 0.95302 1.17944 0.14764 0.07842 0.42188 1.15917 0.83118 0.82745 0.69069 0.95053 0.98802 1.17236 0.09362 0.16818 0.47809 1.17447 0.81395 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0.94039 0.17900 0.18263 0.23967 1.17420 0.81427 0.72606 0.71830 0.93422 0.88457 0.91856 0.25150 0.16786 0.19993 0.51501 0.21698 0.51219 0.23633 0.51290 0.22922 0.51079 0.25362 0.50106 0.23557 0.49056 0.18438 0.51891 0.23351 0.50546 0.18932 0.51688 0.24010 0.50857 0.21046 0.50360 0.24092 0.50327 0.24030 0.51023 0.27281 0.50514 0.25851 0.50500 0.25854 0.50568 0.23123 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.260189 -0.230737 -0.275304 -0.225350 -0.272068 -0.359292 -0.070356 -0.431169 -0.396711 0.256244 0.424041 -0.366043 -0.346097 -0.362958 -0.367109 0.325855 0.255562 0.115455 -0.767263 -0.789464 0.268003 0.251482 0.257875 0.235587 0.263371 0.325064 0.247587 0.305221 0.243020 0.280966 0.255479 0.256434 0.216961 0.236359 0.236453 0.263090 0.00000 -1.02588534e+00 -1.43712429e+00 -2.60730351e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6075 -3.6528 -0.6627 4.5367 -138.7948 -127.3405 -115.8366 -30.5476 -6.4126 2.0182 -11.4708 -0.0165 11.4873 -30.5476 -6.4126 2.0182 -176.1424 -7.2971 -18.9951 71.6339 37.6596 -10.0123 -12.8369 2.7072 -6.6904 -6.1322 -12780.1040 -1223.6258 -237.2791 -1329.4976 -162.6646 -64.3985 -9.8338 141.7158 -16.2932 -2364.0513 -1988.9932 -226.3509 7.0901 41.6057 8.3730 0 -952.3332306 8.153E-9 4.775E-6 -8.5282792,-0.0122826,8.5405619,-22.7114042,-4.7675845,1.5005068 C01 [X(C14H16N2O4)] -1.0258853 -1.4371243 -0.2607304 @ -0.000007265 -0.000012116 0.000011856 -0.000004502 -0.000006000 -0.000000407 -0.000000345 -0.000004784 -0.000000137 -0.000001536 -0.000000858 -0.000002279 -0.000004664 0.000004943 -0.000010252 0.000008651 0.000001590 0.000002331 0.000004479 0.000006699 -0.000000159 -0.000004224 0.000001789 -0.000000075 -0.000006416 -0.000001955 -0.000010414 0.000010957 0.000004895 0.000000281 0.000005626 -0.000003995 -0.000010764 -0.000004394 0.000004050 -0.000000250 -0.000002656 -0.000000627 -0.000001390 0.000007429 0.000001773 0.000001090 0.000000534 0.000004491 -0.000002156 -0.000003675 -0.000001891 -0.000002534 -0.000005282 0.000005327 -0.000008485 0.000000660 0.000002674 0.000000047 -0.000005572 -0.000018243 0.000008371 -0.000001547 0.000003595 -0.000003305 0.000002158 0.000002792 -0.000003082 0.000001128 0.000003344 0.000008278 -0.000002288 -0.000007481 0.000006552 0.000000126 0.000003620 -0.000001580 0.000003428 -0.000002945 0.000005725 -0.000001378 -0.000003902 0.000009160 0.000000091 -0.000000064 0.000004074 0.000001132 -0.000000076 0.000000375 -0.000000786 0.000001182 -0.000000175 -0.000000380 0.000000104 -0.000001541 0.000003340 -0.000000676 0.000002481 0.000002959 0.000005618 0.000003378 0.000001154 0.000003147 -0.000003093 0.000001025 0.000001051 -0.000000405 0.000001884 0.000002300 0.000000003 0.000000152 0.000000631 -0.000001518 260.1607999999998 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2104 CBGUSER 000122686 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C14H16N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20428.inp" -scrdir="/scratch/" chk=000122686-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 000122686 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000020 0.086595 0.028421 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.058378e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1442.1000682461 232 544 232 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329029 0.000000 4.865612 7.131423 0.000000 8.597708 7.050608 12.451330 0.000000 2.292039 2.399108 6.168207 6.496475 0.000000 2.889262 5.027973 2.324673 10.971349 4.595026 0.000000 1.497035 3.575533 3.888967 8.854922 2.384916 2.479802 0.000000 2.419558 3.610801 5.010025 7.545784 1.477885 3.874666 1.553313 0.000000 2.457110 4.508734 2.831574 9.760264 3.482371 1.462027 1.534997 2.587297 0.000000 1.416521 1.242883 6.102988 7.241921 1.409113 4.161331 2.392779 2.399118 3.442246 0.000000 3.670664 3.039728 7.445543 5.096827 1.422682 5.959798 3.758247 2.533129 4.764167 2.522404 0.000000 4.717472 4.447241 7.760128 4.865890 2.452960 6.634688 4.392052 2.889671 5.284471 3.786696 1.423915 0.000000 4.381557 2.917354 8.616009 4.242461 2.490096 6.907514 4.856203 3.848272 5.851008 3.003303 1.426338 2.457403 0.000000 6.035763 5.420306 9.123501 3.702660 3.744510 8.014014 5.794968 4.295911 6.656087 4.974344 2.455744 1.406603 2.829192 0.000000 5.771679 4.258466 9.849767 2.840105 3.759638 8.232769 6.144101 4.978382 7.103615 4.403854 2.445685 2.813615 1.402378 2.436634 0.000000 6.504778 5.369419 10.106559 2.407200 4.279145 8.750140 6.569587 5.190094 7.480372 5.249181 2.856831 2.458821 2.467535 1.418510 1.422455 0.000000 4.158672 6.374120 1.269161 12.218257 5.817082 1.391096 3.537193 4.893586 2.491712 5.478291 7.173913 7.714718 8.205011 9.102384 9.511771 9.942286 0.000000 7.994104 6.736817 11.554231 1.267317 5.778634 10.233142 8.063728 6.662049 8.948843 6.714417 4.356073 3.850084 3.822265 2.563630 2.518377 1.499927 11.420191 0.000000 5.036141 7.123185 2.453532 13.409276 6.983346 2.467244 4.751165 6.217414 3.845876 6.407437 8.377902 9.050797 9.288247 10.442870 10.641455 11.194153 1.523684 12.683108 0.000000 8.958305 7.972748 12.069820 2.428749 6.676074 10.992747 8.804056 7.306198 9.626857 7.780481 5.293154 4.417806 5.073842 3.011319 3.902660 2.606609 12.086939 1.526928 13.434825 0.000000 2.093017 4.227017 3.716662 9.517402 3.145948 2.723776 1.102075 2.224290 2.178658 3.113673 4.466830 5.011373 5.570902 6.401775 6.838353 7.223924 3.457307 8.704285 4.582778 9.394015 0.000000 3.195779 4.307238 4.951933 7.579264 2.137344 4.046822 2.209356 1.106819 2.601274 3.154874 2.847467 2.861922 4.196341 4.191962 5.180419 5.209890 4.990622 6.623926 6.412670 7.134822 2.982084 0.000000 3.161262 4.292621 5.382412 7.602272 2.137715 4.581263 2.214618 1.104668 3.369374 3.137606 2.861270 2.885800 4.207734 4.216934 5.197082 5.232050 5.423607 6.647384 6.754479 7.158967 2.387675 1.794435 0.000000 2.720247 4.317062 3.616294 9.289536 3.372127 2.124411 2.167384 2.771514 1.108204 3.364832 4.502773 5.052370 5.488342 6.346727 6.689019 7.088241 3.236872 8.520738 4.482497 9.231563 3.087057 2.511200 3.751522 0.000000 3.424153 5.476086 2.316059 10.181507 4.093090 2.070328 2.176302 2.893654 1.106352 4.334767 5.259111 5.505630 6.483468 6.851879 7.646841 7.836687 2.513240 9.269494 4.025028 9.786329 2.525615 2.661231 3.442262 1.800501 0.000000 2.650727 4.576508 3.236763 10.952141 4.651730 1.021439 2.802932 4.237521 2.138423 3.920580 6.024861 6.888821 6.794420 8.245029 8.160234 8.832844 2.101949 10.315601 2.614309 11.197069 3.102014 4.544061 5.014252 2.533819 2.989786 0.000000 4.736952 4.987212 7.102812 5.822768 2.691499 6.270946 4.070165 2.519131 4.862327 4.100544 2.195139 1.093617 3.456633 2.158285 3.907067 3.438875 7.214561 4.720062 8.624118 5.028248 4.600165 2.303650 2.329074 4.745702 4.880698 6.677281 0.000000 4.100680 2.175644 8.661295 4.893229 2.730191 6.753271 4.897761 4.203420 5.883443 2.687724 2.183416 3.446656 1.091322 3.920512 2.172030 3.455998 8.098656 4.690125 9.040905 6.038510 5.608407 4.678955 4.683688 5.520300 6.663559 6.481646 4.362523 0.000000 6.872697 6.455930 9.522755 4.060874 4.609277 8.640019 6.446352 4.900267 7.229984 5.917698 3.438658 2.157614 3.924030 1.094967 3.437696 2.186321 9.635622 2.803535 11.037143 2.648412 6.993553 4.658709 4.685579 6.950735 7.273061 8.970791 2.459311 5.015332 0.000000 6.489575 4.686958 10.764874 2.480850 4.657093 9.032049 7.028457 5.964426 7.982281 5.081010 3.443498 3.908530 2.172385 3.420548 1.095096 2.163229 10.348893 2.683978 11.405284 4.202618 7.724547 6.201837 6.217018 7.529364 8.596332 8.866637 5.001849 2.512437 4.333995 0.000000 5.540743 7.691408 2.751803 13.992094 7.504314 3.212279 5.192055 6.667708 4.497864 6.951367 8.913749 9.550377 9.860526 10.955419 11.218589 11.746068 2.153103 13.241685 1.103247 13.964444 4.791225 6.954629 7.052495 5.289368 4.568135 3.401643 9.076834 9.627408 11.522219 12.000265 0.000000 5.919459 7.948873 2.782940 14.112119 7.772125 3.177457 5.585382 6.978818 4.474995 7.242537 9.132773 9.756399 10.051016 11.129617 11.380551 11.901854 2.153388 13.374614 1.103805 14.092488 5.516185 7.033332 7.563601 4.956770 4.537466 3.372826 9.300303 9.821735 11.689070 12.146669 1.775505 0.000000 4.744475 6.630865 3.368037 13.210014 6.858552 2.577174 4.798022 6.312731 4.038782 6.081951 8.256561 9.082537 9.024285 10.460096 10.403735 11.085171 2.209557 12.573583 1.103402 13.434865 4.713849 6.606491 6.931618 4.560910 4.490278 2.274160 8.782955 8.654631 11.145072 11.087363 1.796844 1.795455 0.000000 8.911511 8.097731 11.893535 3.162504 6.637962 10.941994 8.657434 7.138823 9.567459 7.806554 5.315641 4.315345 5.275468 2.978092 4.241232 2.903967 11.974545 2.184744 13.342137 1.106031 9.133658 7.033839 6.827780 9.292863 9.660963 11.197704 4.791858 6.279061 2.430845 4.672952 13.794099 14.039297 13.391933 0.000000 8.928693 8.112530 11.707773 3.157214 6.649448 10.732508 8.662025 7.149461 9.330750 7.821127 5.326332 4.325492 5.285292 2.987009 4.248880 2.910679 11.786827 2.184601 13.172589 1.106172 9.310671 6.814203 7.069660 8.873105 9.417524 10.997767 4.802565 6.289446 2.438313 4.678837 13.743412 13.761293 13.226396 1.784196 0.000000 9.972623 8.860660 13.161943 2.526604 7.703715 12.053839 9.873119 8.387028 10.697749 8.754666 6.302098 5.497383 5.943694 4.091791 4.669444 3.513720 13.165209 2.152275 14.502216 1.100358 10.467096 8.221792 8.244510 10.276115 10.873544 12.231698 6.128322 6.840107 3.740532 4.752781 15.041587 15.157430 14.479389 1.797047 1.796532 0.000000 C14H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.1607999999998 AuxInfo=1/0/N:20,19,14,15,12,13,9,8,18,17,16,11,7,10,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3,12.3,14.3,17.1,18.1,19.1/rA:36OO1O1O1NNCCCC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s6s7;s1s2s5;s5;s11;s11;s12;s13;s14s15;s3s6;s4s16;s17;s18;s7;s8;s8;s9;s9;s6;s12;s13;s14;s15;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1279868 0.1086060 0.1006558 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 59808 LenC2= 9351 LenP2D= 29865. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 232 RedAO= T EigKep= 5.21D-04 NBF= 232 NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 215 215 215 215 216 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -951.868512118756 -951.507738638871 0.360773479885 -952.181218344505 -0.673479705634 -952.259158020483 -0.077939675979 -952.312728347415 -0.053570326932 -952.331309324626 -0.018580977211 -952.332912600583 -0.001603275958 -952.333015772482 -0.000103171898 -952.333047799581 -0.000032027099 -952.333225824383 -0.000178024802 -952.333224440196 0.000001384187 -952.333226475576 -0.000002035380 -952.333226469330 0.000000006246 -952.333226538859 -0.000000069530 -952.333226544618 -0.000000005759 -952.333226544771 -0.000000000153 -952.333226544846 -0.000000000075 -952.333226544836 0.000000000010 -952.333226545 18 9.478892971930e+02 -5.106931898809e+03 1.764609306825e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=371778184. IVT= 183726 IEndB= 183726 NGot= 2818572288 MDV= 2453118657 LenX= 2453118657 LenY= 2453064392 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=371605267. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 6.16D+02 1.98D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 2.12D+02 3.04D+00. 108 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 7.37D-01 9.84D-02. 108 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 3.53D-04 1.42D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 6.42D-08 3.69D-05. 9 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 7.22D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 1.77D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 525 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.321 3.856 173.863 13.594 -9.001 95.433 478.471 -21.212 381.608 38.550 -33.067 154.747 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1868.400S 2017-08-27T12:59:40.000+02:00 -18.82614 -18.77337 -18.75268 -18.74097 -14.08247 -14.04181 -10.07106 -10.01408 -10.00074 -9.99178 -9.98411 -9.98308 -9.96192 -9.93246 -9.93171 -9.92615 -9.92103 -9.91907 -9.91157 -9.90241 -1.04019 -0.96451 -0.95545 -0.94702 -0.90645 -0.85937 -0.79732 -0.75082 -0.71923 -0.70131 -0.69226 -0.67326 -0.65178 -0.61750 -0.60362 -0.56377 -0.55496 -0.53920 -0.51147 -0.50630 -0.50102 -0.47135 -0.45597 -0.44287 -0.43186 -0.42372 -0.42304 -0.41199 -0.40669 -0.40239 -0.40069 -0.39788 -0.39377 -0.38911 -0.37150 -0.37022 -0.36264 -0.35889 -0.35200 -0.34807 -0.33684 -0.33330 -0.32315 -0.31875 -0.31806 -0.28363 -0.27362 -0.25221 -0.24778 -0.23186 -0.21787 -0.21370 -0.20254 -0.09894 -0.05739 -0.04006 -0.03293 0.00168 0.00419 0.04304 0.05148 0.06180 0.07227 0.08378 0.09102 0.09586 0.09951 0.10365 0.10859 0.11326 0.12187 0.12770 0.13253 0.13671 0.14424 0.14661 0.15331 0.16004 0.16775 0.16880 0.17173 0.17939 0.18177 0.18856 0.20817 0.21660 0.22131 0.22777 0.23811 0.24017 0.24621 0.24691 0.24909 0.25650 0.26330 0.26888 0.27454 0.27829 0.29044 0.29458 0.29950 0.31212 0.31815 0.31912 0.32844 0.32905 0.33840 0.34549 0.34971 0.35391 0.36098 0.36437 0.37605 0.37970 0.38761 0.39217 0.40062 0.40496 0.42178 0.42467 0.43217 0.44651 0.44939 0.45400 0.46427 0.47439 0.48628 0.49118 0.50196 0.51034 0.54134 0.54964 0.56813 0.58822 0.59175 0.60533 0.61939 0.62860 0.64238 0.66436 0.66778 0.68549 0.71308 0.71863 0.73924 0.75240 0.76049 0.76671 0.78563 0.81057 0.81810 0.82484 0.83063 0.85542 0.86410 0.87071 0.89072 0.89933 0.91624 0.92069 0.94071 0.94907 0.95515 0.97548 1.00574 1.01918 1.03331 1.04279 1.04991 1.05334 1.07906 1.08652 1.09257 1.10433 1.11414 1.12143 1.12671 1.13475 1.22405 1.23527 1.24222 1.28758 1.30160 1.31740 1.37397 1.42545 1.44321 1.48150 1.63620 1.65047 1.66814 1.75126 22.26939 22.36297 22.38430 22.45098 22.49812 22.55484 22.55673 22.57619 22.59737 22.60447 22.60796 22.65279 22.73091 22.76886 31.45473 31.48585 41.48275 41.53077 41.53531 41.54172 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.260163 -0.230743 -0.275306 -0.225354 -0.272023 -0.359286 -0.070442 -0.431089 -0.396717 0.256239 0.423979 -0.366088 -0.346099 -0.363007 -0.367094 0.325902 0.255560 0.115479 -0.767239 -0.789468 0.268030 0.251477 0.257860 0.235593 0.263367 0.325054 0.247609 0.305231 0.243032 0.280952 0.255474 0.256424 0.216955 0.236356 0.236452 0.263092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N C C C C C C C C C C C C C C -0.260163 -0.230743 -0.275306 -0.225354 -0.272023 -0.034232 0.197588 0.078247 0.102243 0.256239 0.423979 -0.118478 -0.040867 -0.119975 -0.086143 0.325902 0.255560 0.115479 -0.038385 -0.053568 0.00000 1.01788454e+00 -1.44821193e+00 2.28256071e-01 3.03321259e+02 3.85645181e+00 1.73862627e+02 1.35940549e+01 -9.00073837e+00 9.54325865e+01 -9.3917 -5.4803 -1.8698 -0.0008 -0.0005 0.0003 3.0554 32.9939 37.9849 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 -5.6247 32.9885 37.9668 40.5349 57.6556 60.4070 74.8651 87.3874 108.5764 134.4786 139.0519 184.3548 204.0030 216.4847 247.5694 275.6455 314.0786 325.1731 355.2208 411.8945 426.0925 440.7281 459.0166 503.8472 504.9070 561.9387 580.0068 591.9245 596.2814 618.3045 624.7157 632.0006 668.2748 674.7087 717.6825 741.5126 760.0198 817.4302 831.7399 879.3953 880.3481 924.9947 944.1030 945.7723 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