Gaussian 09 GINC-KIMIK2077 CBGUSER 000129914 EM64L-G09RevD.01 5-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 294.15889999999985 0 1 AuxInfo=1/0/N:22,14,13,17,16,20,12,11,21,19,18,15,10,9,8,7,6,4,5,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:43O1O1O1O1O1NNNNNCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s6;s11;s12;s1s6s11;s13;s14;s2s8s12;s3s9s16;s4s7;s5s10s17;s20;s11;s12;s13;s13;s14;s14;s6;s16;s16;s17;s17;s7;s8;s8;s22;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20190.inp" -scrdir="/scratch/" chk=000129914.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000129914 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 16 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 22 22 22 15 18 19 20 21 12 15 29 11 20 34 18 35 36 19 40 41 21 42 43 13 15 23 14 18 24 16 25 26 17 27 28 19 30 31 21 32 33 22 37 38 39 1.2293 1.2287 1.2275 1.2282 1.2276 1.4452 1.3879 1.0161 1.4404 1.3868 1.0163 1.3791 1.0145 1.015 1.3785 1.0151 1.0146 1.3783 1.015 1.0146 1.5341 1.5248 1.097 1.5338 1.5223 1.097 1.53 1.0985 1.0979 1.5301 1.098 1.0987 1.5173 1.0968 1.0964 1.5174 1.0967 1.0964 1.5052 1.0936 1.0933 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 15 11 11 20 18 18 35 19 19 40 21 21 42 7 7 7 13 13 15 6 6 6 14 14 18 11 11 11 16 16 25 12 12 12 17 17 27 1 1 6 13 13 13 19 19 30 14 14 14 21 21 32 2 2 8 3 3 9 4 4 7 5 5 10 20 20 20 37 37 38 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 29 29 20 34 34 35 36 36 40 41 41 42 43 43 13 15 23 15 23 23 14 18 24 18 24 24 16 25 26 25 26 26 17 27 28 27 28 28 6 11 11 19 30 31 30 31 31 21 32 33 32 33 33 8 12 12 9 16 16 7 22 22 10 17 17 37 38 39 38 39 39 123.307 117.6082 118.8564 123.3266 117.8606 118.6319 120.8601 122.5165 116.6233 122.3179 120.953 116.7287 122.3231 120.9481 116.7283 112.1785 107.2411 108.0837 110.3523 109.6875 109.2114 112.0144 107.4037 108.122 110.4136 109.6872 109.1153 113.4172 109.7394 109.3348 109.079 109.2433 105.7401 113.5463 109.3202 109.7146 109.1973 109.0405 105.7247 124.9908 122.9643 112.0032 113.5295 109.5915 110.1829 107.9886 107.6435 107.714 113.52 109.5909 110.1752 107.9932 107.6533 107.7184 123.3798 123.76 112.8196 123.6512 123.9844 112.3523 125.7401 121.8421 112.4093 123.6377 123.964 112.3846 109.6385 109.3777 110.4479 109.3042 108.586 109.4664 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 15 15 15 29 29 29 12 12 29 29 20 20 20 34 34 34 11 11 34 34 35 35 36 36 40 40 41 41 42 42 43 43 7 7 7 15 15 15 23 23 23 7 7 13 13 23 23 6 6 6 18 18 18 24 24 24 6 6 14 14 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 30 30 31 31 14 14 32 32 33 33 4 4 4 7 7 7 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 22 14 18 24 14 18 24 1 11 1 11 13 15 23 13 15 23 4 22 4 22 2 12 2 12 3 16 3 16 5 17 5 17 16 25 26 16 25 26 16 25 26 1 6 1 6 1 6 17 27 28 17 27 28 17 27 28 2 8 2 8 2 8 19 30 31 19 30 31 19 30 31 21 32 33 21 32 33 21 32 33 3 9 3 9 3 9 5 10 5 10 5 10 37 38 39 37 38 39 152.1836 -86.4165 31.2083 -33.379 88.021 -154.3543 -0.0011 177.7038 -174.3729 3.332 152.0381 -86.6456 30.9854 -32.9242 88.392 -153.9769 -0.0073 178.9405 -175.0089 3.9389 1.3897 179.15 -178.5063 -0.7459 -179.4999 -0.718 0.7283 179.5101 -179.455 -0.7592 0.7901 179.486 -61.4231 60.8433 176.396 179.0649 -58.6687 56.884 58.7015 -179.0321 -63.4794 -34.9063 147.3347 87.5524 -90.2066 -151.7989 30.4422 -61.309 176.4913 60.9792 179.0398 56.8401 -58.672 58.757 -63.4426 -178.9548 -34.8582 147.3914 87.5401 -90.2103 -151.8346 30.415 -178.6096 -57.7787 60.5757 58.758 179.589 -62.0567 -56.3779 64.4531 -177.1926 -178.5896 -57.7595 60.5952 -56.3218 64.5083 -177.137 58.7497 179.5797 -62.0655 -1.2242 179.9988 -122.9528 58.2701 121.0092 -57.7678 -1.3092 179.9999 -123.0342 58.2749 120.9153 -57.7756 -16.3357 103.5047 -135.9539 164.6697 -75.4899 45.0514 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 258 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12648 LenP2D= 38880. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 1.79D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 34 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00104 0.00127 0.00348 0.00365 0.00377 0.00479 0.00509 0.00656 0.00845 0.01154 0.01508 0.01729 0.01836 0.01855 0.01952 0.01975 0.01977 0.02005 0.02278 0.03102 0.03398 0.03508 0.03616 0.03652 0.03934 0.04310 0.04418 0.04580 0.04712 0.04833 0.04934 0.05128 0.05447 0.05514 0.05584 0.05784 0.06835 0.06970 0.07387 0.07571 0.08322 0.08364 0.09036 0.09216 0.09272 0.12168 0.12203 0.12815 0.13925 0.14850 0.15473 0.15898 0.15966 0.15993 0.16000 0.16035 0.16054 0.16111 0.16208 0.16345 0.17667 0.18065 0.18912 0.21037 0.21527 0.22018 0.22193 0.23344 0.23662 0.24313 0.24739 0.24857 0.25009 0.25109 0.25202 0.25290 0.25887 0.27202 0.29024 0.29256 0.29574 0.29691 0.30346 0.30612 0.30904 0.32336 0.32795 0.33605 0.33841 0.33867 0.33936 0.33965 0.34033 0.34049 0.34116 0.34166 0.34244 0.34349 0.34434 0.34497 0.36350 0.39000 0.41090 0.44884 0.44968 0.45006 0.45139 0.45194 0.45226 0.45230 0.45283 0.47002 0.48353 0.49359 0.49477 0.51711 0.76051 0.90647 0.91156 0.91806 0.92528 1.37959 RFO step: Lambda=-5.21251458D-08. 1 2 3 0.00124218 0.00000131 0.00000000 0.00000094 0.00000014 0.00000014 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 2.39821 2.39821 2.39425 2.41116 2.40262 2.77252 2.59702 1.93791 2.78368 2.60411 1.93244 2.60300 1.92773 1.92501 2.61568 1.92417 1.92814 2.60967 1.94552 1.92786 2.92295 2.93769 2.09244 2.95561 2.91622 2.08971 2.92450 2.09150 2.08830 2.93102 2.08907 2.09207 2.90258 2.09039 2.09476 2.89762 2.08793 2.08010 2.87364 2.08427 2.08691 2.08430 2.16087 2.00348 2.11873 2.12415 2.04492 2.07813 2.07452 2.12957 2.07908 2.13392 2.06871 2.08049 2.13206 2.05832 2.09254 1.91469 1.91327 1.87617 1.93898 1.92836 1.89116 1.92701 1.87493 1.87891 1.90767 1.92141 1.95334 1.96350 1.91253 1.90318 1.90245 1.91816 1.86122 1.95728 1.92597 1.87667 1.91863 1.91982 1.86267 2.16284 2.12746 1.99288 1.94640 1.93479 1.90453 1.94841 1.85974 1.86616 1.93199 1.91495 1.92218 1.89101 1.92236 1.88035 2.14455 2.11583 2.02198 2.12910 2.12929 2.02446 2.11626 2.13250 2.03443 2.14882 2.13433 1.99970 1.90713 1.90188 1.97850 1.87387 1.90281 1.89682 1.72600 -2.47840 -0.37188 -1.39970 0.67909 2.78561 0.08478 -3.05389 -3.07372 0.07080 2.97820 -1.17139 0.88070 -0.45120 1.68240 -2.54869 -0.10764 3.03141 -2.95613 0.18292 -0.03172 3.06678 3.11345 -0.07124 3.11811 -0.05049 -0.01060 3.10399 -3.11836 -0.00424 -0.00161 3.11250 -1.20938 0.90991 2.94112 2.95560 -1.20830 0.82291 0.85606 2.97534 -1.27663 -0.69038 2.44836 1.42866 -1.71578 -2.73308 0.40565 -1.12323 3.01462 0.98939 3.10116 0.95582 -1.06942 0.94892 -1.19641 3.06154 -0.45264 2.73128 1.63852 -1.46075 -2.51148 0.67244 2.72487 -1.37571 0.67508 0.59985 2.78245 -1.44995 -1.43411 0.74848 2.79928 2.78285 -1.41419 0.65279 -1.35087 0.73528 2.80226 0.69529 2.78144 -1.43477 -0.74449 2.42412 -2.91948 0.24912 1.33218 -1.78240 1.18094 -1.93343 -0.91955 2.24927 -2.97229 0.19653 -0.88609 1.15652 -3.01209 2.25808 -1.98250 0.13207 0.00003 0.00000 -0.00001 -0.00008 -0.00004 -0.00001 0.00002 0.00001 -0.00003 0.00005 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00004 -0.00001 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 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0.00013 -0.00038 -0.00038 -0.00039 -0.00036 -0.00036 -0.00037 -0.00038 -0.00038 -0.00038 0.00102 0.00109 0.00108 0.00114 0.00111 0.00118 -0.00051 -0.00050 -0.00053 -0.00053 -0.00046 -0.00046 0.00037 0.00051 0.00046 0.00046 0.00060 0.00054 0.00004 -0.00002 -0.00004 -0.00014 -0.00009 -0.00005 0.00004 0.00002 -0.00014 0.00015 -0.00002 0.00004 0.00001 0.00000 0.00004 0.00001 0.00000 0.00011 -0.00004 0.00002 0.00015 -0.00010 0.00002 -0.00002 0.00012 0.00003 -0.00010 0.00000 0.00000 -0.00012 0.00001 0.00002 0.00007 0.00001 0.00003 0.00001 0.00005 0.00002 0.00007 0.00002 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00004 0.00015 0.00006 -0.00003 0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00027 -0.00001 -0.00025 0.00004 0.00011 0.00001 -0.00009 -0.00006 0.00000 0.00006 -0.00003 0.00005 0.00001 0.00001 -0.00010 -0.00004 0.00003 0.00002 0.00002 0.00001 -0.00004 0.00008 -0.00021 -0.00002 0.00018 0.00006 -0.00010 -0.00006 0.00005 0.00001 0.00007 0.00000 0.00006 -0.00015 0.00007 -0.00005 0.00016 0.00009 0.00007 -0.00003 -0.00003 -0.00027 -0.00004 0.00008 -0.00002 0.00000 0.00014 -0.00014 -0.00001 0.00022 -0.00021 -0.00010 0.00020 -0.00011 0.00004 0.00011 -0.00020 0.00013 -0.00012 0.00006 0.00013 0.00016 0.00005 -0.00060 -0.00057 -0.00068 -0.00036 -0.00043 0.00041 0.00034 -0.00033 -0.00034 -0.00028 0.00033 0.00032 0.00038 0.00040 0.00062 -0.00028 -0.00006 0.00009 0.00043 -0.00032 0.00003 -0.00018 -0.00009 -0.00006 0.00003 -0.00032 -0.00069 0.00022 -0.00014 0.00022 0.00024 0.00021 0.00011 0.00013 0.00011 0.00021 0.00023 0.00021 0.00031 0.00038 0.00037 0.00044 0.00024 0.00031 0.00051 0.00038 0.00062 0.00051 0.00037 0.00062 0.00062 0.00048 0.00072 0.00080 0.00046 0.00085 0.00052 0.00081 0.00048 0.00056 0.00042 0.00040 0.00054 0.00040 0.00038 0.00057 0.00043 0.00041 -0.00077 -0.00065 -0.00088 -0.00085 -0.00073 -0.00097 -0.00083 -0.00071 -0.00095 0.00208 0.00200 0.00214 0.00205 0.00224 0.00215 -0.00001 0.00036 -0.00020 0.00017 0.00017 0.00053 -0.00147 -0.00124 -0.00121 -0.00170 -0.00146 -0.00144 2.39825 2.39819 2.39421 2.41102 2.40253 2.77248 2.59706 1.93793 2.78354 2.60426 1.93242 2.60304 1.92774 1.92501 2.61572 1.92418 1.92814 2.60977 1.94548 1.92788 2.92311 2.93758 2.09246 2.95558 2.91633 2.08974 2.92440 2.09150 2.08830 2.93090 2.08909 2.09210 2.90266 2.09040 2.09479 2.89763 2.08798 2.08012 2.87370 2.08429 2.08688 2.08433 2.16083 2.00350 2.11875 2.12410 2.04507 2.07819 2.07449 2.12961 2.07908 2.13392 2.06873 2.08047 2.13233 2.05832 2.09229 1.91473 1.91338 1.87618 1.93889 1.92829 1.89115 1.92707 1.87490 1.87895 1.90768 1.92143 1.95324 1.96347 1.91256 1.90320 1.90247 1.91817 1.86118 1.95736 1.92576 1.87665 1.91882 1.91988 1.86257 2.16278 2.12751 1.99289 1.94647 1.93480 1.90459 1.94826 1.85981 1.86611 1.93215 1.91505 1.92225 1.89098 1.92233 1.88008 2.14451 2.11591 2.02196 2.12911 2.12944 2.02432 2.11625 2.13272 2.03421 2.14873 2.13453 1.99958 1.90718 1.90199 1.97830 1.87400 1.90269 1.89688 1.72612 -2.47824 -0.37183 -1.40030 0.67852 2.78493 0.08442 -3.05432 -3.07331 0.07114 2.97787 -1.17174 0.88042 -0.45087 1.68271 -2.54831 -0.10724 3.03203 -2.95641 0.18286 -0.03163 3.06721 3.11313 -0.07121 3.11793 -0.05058 -0.01066 3.10402 -3.11868 -0.00493 -0.00139 3.11236 -1.20916 0.91014 2.94133 2.95571 -1.20817 0.82301 0.85627 2.97557 -1.27643 -0.69007 2.44874 1.42904 -1.71534 -2.73284 0.40596 -1.12271 3.01500 0.99001 3.10167 0.95620 -1.06880 0.94954 -1.19593 3.06226 -0.45184 2.73174 1.63937 -1.46023 -2.51067 0.67292 2.72544 -1.37529 0.67548 0.60039 2.78285 -1.44957 -1.43354 0.74891 2.79968 2.78208 -1.41484 0.65190 -1.35172 0.73455 2.80129 0.69446 2.78073 -1.43572 -0.74240 2.42611 -2.91734 0.25118 1.33442 -1.78025 1.18094 -1.93307 -0.91975 2.24943 -2.97212 0.19706 -0.88756 1.15529 -3.01331 2.25638 -1.98396 0.13063 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000012 0.008179 0.001242 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.852470e-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 R38 R39 R40 R41 R42 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 20 22 22 22 15 18 19 20 21 12 15 29 11 20 34 18 35 36 19 40 41 21 42 43 13 15 23 14 18 24 16 25 26 17 27 28 19 30 31 21 32 33 22 37 38 39 1.2691 1.2691 1.267 1.2759 1.2714 1.4672 1.3743 1.0255 1.4731 1.378 1.0226 1.3775 1.0201 1.0187 1.3842 1.0182 1.0203 1.381 1.0295 1.0202 1.5468 1.5546 1.1073 1.564 1.5432 1.1058 1.5476 1.1068 1.1051 1.551 1.1055 1.1071 1.536 1.1062 1.1085 1.5334 1.1049 1.1007 1.5207 1.1029 1.1043 1.103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 12 12 15 11 11 20 18 18 35 19 19 40 21 21 42 7 7 7 13 13 15 6 6 6 14 14 18 11 11 11 16 16 25 12 12 12 17 17 27 1 1 6 13 13 13 19 19 30 14 14 14 21 21 32 2 2 8 3 3 9 4 4 7 5 5 10 20 20 20 37 37 38 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 29 29 20 34 34 35 36 36 40 41 41 42 43 43 13 15 23 15 23 23 14 18 24 18 24 24 16 25 26 25 26 26 17 27 28 27 28 28 6 11 11 19 30 31 30 31 31 21 32 33 32 33 33 8 12 12 9 16 16 7 22 22 10 17 17 37 38 39 38 39 39 123.8087 114.7908 121.3941 121.7046 117.1655 119.0681 118.8615 122.0155 119.1227 122.2645 118.5282 119.2032 122.1579 117.9332 119.8936 109.7038 109.6221 107.4968 111.0953 110.4866 108.3552 110.4094 107.4256 107.6534 109.3015 110.0889 111.9183 112.5004 109.5801 109.0442 109.0023 109.9025 106.6402 112.1439 110.3499 107.5252 109.9297 109.9976 106.7229 123.9216 121.8945 114.1837 111.5203 110.8555 109.1216 111.6356 106.5552 106.9233 110.6949 109.7188 110.1325 108.3471 110.1432 107.7363 122.8736 121.2283 115.8511 121.9887 121.9996 115.9929 121.2526 122.1832 116.564 123.1185 122.2879 114.5742 109.2707 108.9697 113.3594 107.3647 109.0228 108.6799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 15 15 15 29 29 29 12 12 29 29 20 20 20 34 34 34 11 11 34 34 35 35 36 36 40 40 41 41 42 42 43 43 7 7 7 15 15 15 23 23 23 7 7 13 13 23 23 6 6 6 18 18 18 24 24 24 6 6 14 14 24 24 11 11 11 25 25 25 26 26 26 12 12 12 27 27 27 28 28 28 13 13 30 30 31 31 14 14 32 32 33 33 4 4 4 7 7 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 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 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 12 12 12 12 12 12 15 15 15 15 11 11 11 11 11 11 20 20 20 20 18 18 18 18 19 19 19 19 21 21 21 21 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22 22 14 18 24 14 18 24 1 11 1 11 13 15 23 13 15 23 4 22 4 22 2 12 2 12 3 16 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-172.5801 129.3783 -113.5888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.15889999999985 AuxInfo=1/0/N:22,14,13,17,16,20,12,11,21,19,18,15,10,9,8,7,6,4,5,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:43O1O1O1O1O1NNNNNCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s6;s11;s12;s1s6s11;s13;s14;s2s8s12;s3s9s16;s4s7;s5s10s17;s20;s11;s12;s13;s13;s14;s14;s6;s16;s16;s17;s17;s7;s8;s8;s22;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.973775 0.000000 5.736720 5.612125 0.000000 3.978965 6.739472 6.972814 0.000000 6.965939 5.741954 10.150151 7.220014 0.000000 2.322502 2.754796 5.700361 4.051401 5.043939 0.000000 2.737993 5.726864 5.044248 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1.104883 4.339849 8.941238 4.941320 2.153718 5.733877 5.395787 2.812564 6.590952 6.511398 2.418991 3.080658 4.474785 8.021363 7.748706 0.000000 2.642759 4.809562 7.653557 2.630146 3.336034 2.608196 3.751418 5.015347 8.591523 2.506641 3.586638 2.671255 4.990272 2.189200 2.583633 6.153961 1.100742 4.154073 7.449979 3.293846 2.173770 4.316364 3.718669 2.836170 5.286479 5.219880 3.081371 2.681032 3.277194 6.421138 6.079997 1.781401 0.000000 3.131562 6.861788 3.813506 3.215689 7.682576 4.326341 1.022604 7.781705 5.226299 5.962861 2.142691 5.533856 2.573409 6.155966 3.054503 3.105894 5.579203 6.689163 3.920025 2.077020 6.425154 2.604914 2.949987 5.492441 2.358736 3.607526 7.180836 6.388337 4.684175 3.991968 2.644886 5.980597 4.489551 0.000000 5.958947 2.564682 9.663033 7.877900 6.764505 4.471439 8.034271 1.020111 9.953634 7.516345 6.791468 3.415682 7.137240 4.094515 5.610435 8.352994 5.531997 2.072321 9.284715 8.434566 6.557941 9.800837 6.766994 3.675141 7.560367 6.333001 3.745153 4.343993 4.561435 8.162086 9.037842 5.700013 5.977367 8.631703 0.000000 4.920160 3.242775 9.378605 7.159871 5.814210 3.984936 7.352225 1.018670 10.055215 6.685599 6.314766 2.644208 6.836641 3.255083 4.898344 8.227495 4.418862 2.103053 9.177304 7.648848 5.596464 8.875743 6.489289 2.467285 7.082749 6.214636 2.807028 3.923913 4.452124 8.250384 8.794855 4.317395 4.918556 7.885904 1.757780 0.000000 5.361285 8.631951 6.938813 2.720930 7.010305 6.119903 3.238236 9.576817 7.886305 4.836826 4.549165 7.102312 5.640614 6.935568 5.234502 5.786442 5.858992 8.443332 6.823895 2.153133 5.869261 1.102948 4.635436 7.266362 5.774708 6.605431 7.919667 6.943179 6.351386 6.301515 4.895197 6.355682 4.915143 3.484760 10.480363 9.628255 0.000000 4.359107 8.288749 6.998501 2.810457 6.346977 5.630847 3.141610 8.821327 8.340701 4.530696 4.417291 6.381215 5.556009 6.242163 4.628134 6.129595 4.993151 7.851903 7.104331 2.150301 5.231551 1.104346 4.820257 6.305641 5.463678 6.444593 7.130965 6.523899 6.136360 6.792760 5.446923 5.219360 4.064773 3.248617 9.790749 8.702799 1.778519 0.000000 4.666312 8.598460 5.640790 3.364051 7.804832 5.951943 2.587828 9.411393 6.992979 5.848439 4.060050 6.994962 4.811605 7.179264 4.779843 5.044524 6.179460 8.338600 5.801688 2.204310 6.602085 1.102963 4.538185 6.951462 4.635218 5.852569 8.169899 7.381498 6.328206 5.822914 4.224699 6.512115 5.124698 2.294735 10.329983 9.409614 1.796121 1.793417 0.000000 7.214783 7.684698 3.240421 7.346327 11.556890 6.827815 5.701019 9.484284 1.018225 9.931414 5.142942 8.183608 3.968970 9.233815 6.404014 2.652844 9.534496 8.336176 2.111261 6.828980 10.386437 7.705308 5.073074 8.542063 4.432535 4.060818 10.207746 9.019184 6.387122 2.312210 3.211534 10.231488 8.672048 5.646574 9.845612 10.087837 8.059536 8.646562 7.374206 0.000000 7.642796 8.767970 2.548900 8.251284 12.574203 7.721017 6.276905 10.305719 1.020325 10.969422 5.906016 9.030233 4.528161 10.196982 7.081765 3.414424 10.396102 9.262592 2.075081 7.513769 11.372067 8.187241 6.131968 9.193132 4.568113 4.694159 11.153542 10.143257 7.471933 3.592720 3.922967 10.958096 9.479214 5.937085 10.701366 10.803356 8.652797 9.073259 7.644833 1.758306 0.000000 4.462776 6.048544 8.440171 1.923862 3.260773 4.095865 4.132291 6.744819 9.088026 1.029526 4.354749 4.480808 5.900740 3.625888 4.084646 6.629768 2.619350 5.735019 8.061885 3.084051 2.116717 3.860552 4.060624 4.944393 6.383791 6.336541 4.467554 3.460938 4.300926 6.755827 6.252921 3.454745 2.224910 5.007423 7.603467 6.804836 3.940428 3.753785 4.916947 9.028497 10.035041 0.000000 6.051767 6.980040 10.200395 3.632761 2.558767 5.496235 5.894754 7.505585 10.749808 1.020178 6.085221 5.561560 7.624649 4.314856 5.718506 8.315890 3.391510 6.654760 9.778417 4.779612 2.065861 5.318005 5.689681 6.073017 8.142031 7.989462 4.838665 4.011679 5.624292 8.345145 7.926112 4.083160 3.525195 6.758166 8.291267 7.525907 5.179599 5.070116 6.415251 10.618157 11.715888 1.774149 0.000000 0.3331344 0.1514433 0.1135285 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= 250 250 250 250 250 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 15225 NPrTT= 77553 LenC2= 12864 LenP2D= 39736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.13D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 248 249 250 252 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1117.81855878605 -1117.48503028080 0.333528505250 -1118.26639232245 -0.781362041654 -1118.37506191160 -0.108669589154 -1118.44228346250 -0.067221550898 -1118.45755670622 -0.015273243715 -1118.45920107927 -0.001644373057 -1118.45929250586 -0.000091426583 -1118.45930010724 -0.000007601382 -1118.45923488017 0.000065227071 -1118.45923596236 -0.000001082198 -1118.45923288074 0.000003081621 -1118.45923737731 -0.000004496571 -1118.45923746850 -0.000000091190 -1118.45923746933 -0.000000000829 -1118.45923746941 -0.000000000075 -1118.45923746947 -0.000000000058 -1118.45923747 17 1.114582457474e+03 -6.295638489926e+03 2.223693016606e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 7.23621463e-01 2.07866504e+00 8.73618391e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 7 7 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 1 -0.004283878 0.001252558 0.048732588 0.028770234 -0.025635752 -0.027454456 -0.003226347 -0.047687821 0.017008176 -0.043471383 0.005716297 -0.036565641 -0.029356891 -0.038784300 -0.020090180 0.003844409 0.015389810 0.002167764 0.010738892 0.011578033 -0.008047565 -0.005484602 -0.004324196 0.007030784 0.011259250 0.002572163 -0.008410760 -0.004618449 0.012169147 -0.002540035 0.001241717 -0.000546077 -0.000807689 0.000944011 0.003988477 -0.001109393 0.004066547 -0.005400007 0.000279095 -0.004703992 -0.000362820 -0.005672136 -0.012102552 -0.014187019 -0.050495779 -0.007585572 0.004430924 0.001475680 0.005655013 -0.003295473 0.005934902 -0.030274263 0.008611440 0.029972956 0.002557324 0.035599506 -0.010857247 0.036327104 -0.011586149 0.030960267 0.023142546 0.028904475 0.013992614 0.005175609 0.006053090 0.001222476 -0.001970094 0.003837339 -0.005636615 0.000702970 0.004066704 0.005299369 0.000579452 -0.002541305 0.005182200 -0.002462597 -0.003814861 -0.000842099 -0.003239695 -0.002581777 0.001628685 0.000808867 -0.003928560 -0.004103033 0.001113964 -0.000668708 -0.003958488 -0.002072164 0.005285228 -0.006047036 0.002010614 0.007519059 0.001444241 0.001461278 0.005243183 0.006315407 0.006369182 0.004546910 0.000165094 0.000850955 -0.000878954 0.003990482 0.002264134 -0.005556994 -0.001899827 0.000249035 0.004177899 0.001609498 -0.001748976 0.003794925 -0.000271165 -0.000207966 0.001243214 0.007988081 0.007914948 0.000047363 0.002970866 -0.001800086 0.003511888 -0.000321567 0.001561394 -0.006092780 0.000809842 0.003503913 0.001060954 0.002363399 -0.004503855 -0.002727033 -0.003413760 0.050495779 0.014091179 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1118.49328682139 -1118.49343892465 -0.000152103265 -1118.49337360191 0.000065322748 -1118.49336504249 0.000008559421 -1118.49337590297 -0.000010860485 -1118.49337586713 0.000000035841 -1118.49337592814 -0.000000061005 -1118.49337593453 -0.000000006395 -1118.49337593459 -0.000000000063 -1118.49337593467 -0.000000000074 -1118.49337593470 -0.000000000034 -1118.49337593 11 1.113333142097e+03 -6.355641238622e+03 2.254398619153e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 227712 IEndB= 227712 NGot= 402653184 MDV= 402511019 LenX= 402511019 LenY= 402441934 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 O O O 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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1.07289 1.04100 0.43430 0.39401 0.23940 1.13243 0.85932 0.95937 0.87732 1.04775 1.30180 1.05276 0.26425 0.46306 0.36147 1.13251 0.85922 0.97135 0.85055 1.03050 1.18979 1.15951 0.22088 0.44283 0.42668 1.15915 0.83110 0.82368 0.72275 1.00232 1.10546 1.00944 0.19568 0.34386 0.18056 1.15920 0.83109 0.82994 0.71025 1.04516 0.95771 1.10221 0.24961 0.12283 0.36626 1.15913 0.83128 0.82725 0.72343 1.11254 1.00741 1.02246 0.42162 0.24224 0.25541 1.15915 0.83128 0.82799 0.72494 1.00256 1.13852 0.99515 0.24783 0.47636 0.21247 1.15916 0.83123 0.82791 0.73740 1.01404 1.04796 1.07140 0.22748 0.33988 0.38233 1.17433 0.81404 0.72871 0.61709 0.90157 0.77143 0.93058 0.07403 0.01614 0.14197 1.17431 0.81408 0.73062 0.60701 0.80974 0.86179 0.93885 0.02104 0.04473 0.18144 1.17426 0.81418 0.72211 0.65249 0.84496 0.91038 0.91384 0.05690 0.21739 0.16052 1.17433 0.81417 0.72802 0.62378 0.87342 0.85195 0.92137 0.13070 0.07726 0.19827 1.17454 0.81397 0.78713 0.25994 0.84455 0.77846 0.85620 0.12126 0.12559 0.04021 1.17425 0.81420 0.72558 0.64722 0.85538 0.93090 0.89533 0.08340 0.22374 0.15739 1.17423 0.81414 0.72530 0.65620 0.92895 0.85306 0.90748 0.14715 0.09210 0.17809 1.17459 0.81401 0.79163 0.24781 0.75628 0.88488 0.82226 0.12298 0.12776 0.05212 1.17462 0.81411 0.79334 0.24174 0.88021 0.73723 0.83764 0.11832 0.14103 0.02974 1.17458 0.81417 0.79824 0.22333 0.81261 0.89993 0.75791 0.04916 0.05244 0.12105 1.17462 0.81407 0.79251 0.25482 0.86489 0.80726 0.78307 0.03935 0.13076 0.15427 1.17418 0.81433 0.72609 0.71685 0.93315 0.87823 0.93148 0.21784 0.16283 0.22202 0.51254 0.23927 0.50809 0.22264 0.50563 0.22409 0.51224 0.24721 0.51169 0.25307 0.51096 0.25900 0.48449 0.18667 0.51344 0.27038 0.50673 0.24168 0.50970 0.26479 0.51381 0.22983 0.49134 0.18073 0.48654 0.17216 0.49134 0.17947 0.50376 0.24287 0.50234 0.23556 0.50963 0.26791 0.49266 0.18976 0.48701 0.17410 0.47022 0.14384 0.49201 0.19306 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N N N 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 H -0.262474 -0.273191 -0.262534 -0.319527 -0.283828 -0.374007 -0.374255 -0.602794 -0.616247 -0.638806 -0.169886 -0.183623 -0.467025 -0.393279 0.198127 -0.507401 -0.476697 0.205684 0.232023 0.296586 0.184391 -0.776992 0.248191 0.269275 0.270276 0.240555 0.235237 0.230040 0.328844 0.216177 0.251585 0.225511 0.256363 0.327932 0.341299 0.329186 0.253371 0.262110 0.222458 0.317572 0.338898 0.385945 0.314928 0.00000 2.24346653e+00 -7.66881657e-01 -9.35019654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7023 -1.9492 -2.3766 6.4780 -145.4218 -110.7702 -129.5808 16.4980 -28.5896 -6.8088 -16.8308 17.8207 -0.9899 16.4980 -28.5896 -6.8088 268.7099 -38.4893 -37.3907 -18.2385 -171.5905 -108.2762 4.2801 -25.5765 36.2221 70.7050 -8407.3093 -2899.4104 -633.2237 150.7678 -544.3177 292.8699 -148.4970 138.7509 10.0006 -1580.3479 -1214.9123 -634.8615 18.9399 1.7164 -30.5500 0 -1118.4933759 3.618E-9 2.426E-5 -12.5133078,13.2492495,-0.7359417,12.2658553,-21.2556647,-5.0621877 C01 [X(C12H21N5O5)] 2.2434665 -0.7668817 -0.9350197 @ -0.000004916 0.000002058 0.000028740 0.000011351 -0.000006981 0.000012471 -0.000004918 -0.000021121 -0.000005962 0.000068997 -0.000002323 0.000037410 0.000042565 0.000009120 -0.000020255 -0.000023110 -0.000008041 0.000009885 0.000036851 -0.000066886 0.000027691 -0.000005040 -0.000002575 0.000010270 0.000004123 0.000002894 -0.000010701 0.000025172 -0.000017123 -0.000001560 -0.000034163 0.000051723 0.000010460 0.000020306 0.000026947 0.000006526 0.000029852 -0.000013439 -0.000007841 0.000011636 0.000046291 0.000024207 0.000024313 0.000009586 -0.000038174 -0.000028165 -0.000007703 0.000015494 0.000007972 -0.000046430 -0.000056939 -0.000026781 0.000001796 -0.000043207 0.000014932 0.000030314 0.000027720 -0.000118026 0.000027383 -0.000071328 -0.000088099 -0.000007049 0.000058828 -0.000010815 0.000012115 0.000014268 0.000000286 0.000002088 -0.000004408 -0.000003077 -0.000006957 0.000008674 -0.000000532 -0.000001504 0.000000016 0.000002526 -0.000001478 0.000003199 0.000006896 -0.000021942 0.000000085 -0.000004957 -0.000010070 -0.000006485 0.000001850 -0.000004393 -0.000008089 0.000002193 -0.000006379 -0.000000134 0.000002483 0.000006490 -0.000008365 0.000002259 0.000010197 0.000012516 0.000004280 0.000001439 0.000019037 0.000003405 0.000004862 -0.000009991 0.000003894 -0.000005424 -0.000001064 0.000003172 -0.000002981 0.000004467 0.000008437 -0.000001392 -0.000002862 0.000004841 -0.000000022 0.000002472 0.000009868 -0.000005261 -0.000001915 -0.000001082 -0.000003392 -0.000001830 0.000001240 -0.000000759 -0.000000310 -0.000007654 0.000020395 -0.000022665 0.000005635 0.000005930 -0.000010351 294.15889999999985 AuxInfo=1/0/N:22,14,13,17,16,20,12,11,21,19,18,15,10,9,8,7,6,4,5,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:43O1O1O1O1O1NNNNNCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s6;s11;s12;s1s6s11;s13;s14;s2s8s12;s3s9s16;s4s7;s5s10s17;s20;s11;s12;s13;s13;s14;s14;s6;s16;s16;s17;s17;s7;s8;s8;s22;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000129914 EM64L-G09RevD.01 5-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C12H21N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.15889999999985 0 1 AuxInfo=1/0/N:22,14,13,17,16,20,12,11,21,19,18,15,10,9,8,7,6,4,5,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:43O1O1O1O1O1NNNNNCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s6;s11;s12;s1s6s11;s13;s14;s2s8s12;s3s9s16;s4s7;s5s10s17;s20;s11;s12;s13;s13;s14;s14;s6;s16;s16;s17;s17;s7;s8;s8;s22;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7994.inp" -scrdir="/scratch/" chk=000129914-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 000129914 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 16 16 16 16 16 14 14 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000129 0.000039 0.162710 0.026214 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.092119e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1869.4161015118 262 612 262 84 84 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.15889999999985 AuxInfo=1/0/N:22,14,13,17,16,20,12,11,21,19,18,15,10,9,8,7,6,4,5,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:43O1O1O1O1O1NNNNNCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s6;s11;s12;s1s6s11;s13;s14;s2s8s12;s3s9s16;s4s7;s5s10s17;s20;s11;s12;s13;s13;s14;s14;s6;s16;s16;s17;s17;s7;s8;s8;s22;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.836421 0.000000 5.565783 7.911807 0.000000 3.631964 6.002126 6.632921 0.000000 5.877953 6.227027 10.923533 5.021956 0.000000 2.333624 2.716109 6.261407 3.627841 5.251511 0.000000 2.859709 6.146061 4.393467 2.313315 6.872978 3.605082 0.000000 5.018233 2.324997 9.078779 7.011485 6.005487 3.653950 7.189140 0.000000 6.896663 7.916187 2.319310 7.331653 11.631611 6.832585 5.451330 9.535073 0.000000 5.045288 6.202616 9.376541 2.946168 2.332856 4.549808 5.100303 6.682896 10.014750 0.000000 2.472238 4.800085 4.271751 2.821650 6.717316 2.460837 1.473062 6.020733 5.010973 5.217942 0.000000 2.905194 2.454120 7.521830 4.567949 4.632549 1.467156 4.862331 2.476401 8.177242 4.626065 3.864729 0.000000 3.246748 5.205787 2.941584 4.314634 8.155629 3.365812 2.469573 6.481408 3.696697 6.755210 1.546761 4.714122 0.000000 3.755900 3.310832 8.670626 4.360699 3.113868 2.489821 5.365132 3.223888 9.290572 3.468216 4.639526 1.564041 5.795991 0.000000 1.269079 4.008319 5.303103 3.124588 5.774345 1.374283 2.474786 4.743165 6.238970 4.740106 1.554558 2.506993 2.557343 3.418084 0.000000 4.701144 6.207338 2.454987 4.890667 9.196439 4.622935 3.084143 7.776044 2.477629 7.555902 2.572855 6.045994 1.547579 7.010970 3.937733 0.000000 3.436217 4.706167 8.629041 3.564251 2.459763 3.053208 4.835129 4.593589 9.499176 2.453469 4.540691 2.584706 5.891758 1.551029 3.402138 7.089013 0.000000 4.201354 1.269076 8.079979 5.836452 5.573158 2.426943 6.023913 1.377451 8.433624 5.808803 4.803302 1.543196 5.346285 2.534417 3.657746 6.570595 3.928807 0.000000 5.640602 7.314318 1.266982 6.274050 10.599182 5.866195 4.231917 8.756216 1.384159 8.997641 3.888981 7.213542 2.549154 8.316005 5.096198 1.535980 8.397322 7.658118 0.000000 3.387672 6.586439 5.706002 1.275931 6.065230 4.015069 1.378038 7.545355 6.666164 4.083921 2.490487 5.090604 3.775678 5.182999 3.094862 4.294521 4.357466 6.391250 5.512221 0.000000 4.797356 5.656354 9.699509 3.774044 1.271412 4.257123 5.605404 5.714066 10.433958 1.380977 5.498265 3.904248 6.966330 2.537281 4.640622 7.981996 1.533355 5.051940 9.381591 4.805241 0.000000 4.397788 8.067502 6.261199 2.450977 6.796205 5.443373 2.466909 8.873928 7.439134 4.781439 3.851044 6.410045 4.914053 6.399044 4.418922 5.272580 5.331266 7.790221 6.264708 1.520663 5.605462 0.000000 3.311813 4.518916 4.891869 2.641448 6.512572 2.517398 2.092068 6.066509 5.158190 4.912252 1.107274 3.956950 2.194850 4.536994 2.174125 2.749455 4.577172 4.743385 4.247954 2.704657 5.319790 4.167481 0.000000 2.495462 3.295724 7.472899 4.951292 4.979319 2.087926 4.983645 2.671249 8.407945 5.096217 4.127746 1.105830 4.861939 2.203909 2.600524 6.323055 2.792391 2.208697 7.349313 5.276946 4.279673 6.455925 4.490598 0.000000 3.121915 5.900496 2.477622 4.774471 8.576311 3.924020 2.657866 6.860210 3.913833 7.236980 2.182849 5.124897 1.106776 6.262016 2.873114 2.176090 6.218348 5.858579 2.603105 4.018789 7.385988 4.919871 3.100097 5.034042 0.000000 3.458164 4.458510 3.453981 4.965202 8.254691 3.118076 3.410709 5.774203 3.891980 7.094609 2.174661 4.346896 1.105082 5.604814 2.686899 2.186455 5.979266 4.691563 2.983804 4.629051 7.141809 5.875665 2.608683 4.534972 1.773878 0.000000 4.580424 3.657411 9.627287 5.403304 3.060687 3.441624 6.427678 2.950302 10.264883 4.105390 5.695517 2.207008 6.780404 1.105490 4.393673 8.038181 2.190145 2.738288 9.302998 6.230514 2.930319 7.381355 5.620298 2.605109 7.199153 6.505550 0.000000 4.398362 3.110165 8.831164 4.270858 3.191653 2.685943 5.494244 3.637444 9.192994 3.293100 4.708794 2.171326 5.896529 1.107079 3.770599 6.934082 2.192204 2.748412 8.325916 5.254283 2.637507 6.547822 4.343868 3.092678 6.531223 5.697712 1.775401 0.000000 3.249901 2.331397 6.323289 3.801330 5.592596 1.025500 3.881032 3.906081 6.537896 4.770808 2.603752 2.113279 3.403645 2.918385 2.099667 4.407435 3.667137 2.543143 5.731290 4.300002 4.629409 5.803799 2.253348 2.966531 4.195793 3.061370 3.855536 2.717139 0.000000 5.266601 5.862886 3.347615 5.150804 9.248797 4.680426 3.743369 7.679242 2.574958 7.637474 2.992602 6.097975 2.199446 7.018730 4.302920 1.106184 7.271045 6.426877 2.199041 4.797993 8.079066 5.909089 2.771475 6.543705 3.080131 2.438321 8.031611 6.785610 4.227682 0.000000 4.883622 6.838336 2.847885 4.406018 9.074056 4.986477 2.647901 8.392765 3.045690 7.235427 2.658078 6.438025 2.178916 7.212371 4.178656 1.108500 7.081420 7.143217 2.135016 3.696563 7.827246 4.494001 2.769749 6.724383 2.661860 3.075177 8.285623 7.107386 4.810337 1.779407 0.000000 3.561104 5.313634 9.034636 4.337442 2.728298 3.704344 5.377366 4.730172 10.109421 3.218619 5.173958 3.004567 6.430987 2.186979 3.888355 7.733853 1.104882 4.339848 8.941238 4.941319 2.153718 5.733877 5.395786 2.812564 6.590951 6.511397 2.418991 3.080658 4.474784 8.021362 7.748705 0.000000 2.642760 4.809562 7.653557 2.630146 3.336034 2.608197 3.751418 5.015347 8.591523 2.506640 3.586638 2.671255 4.990272 2.189200 2.583633 6.153961 1.100742 4.154073 7.449980 3.293846 2.173770 4.316364 3.718669 2.836170 5.286479 5.219880 3.081370 2.681032 3.277194 6.421138 6.079998 1.781401 0.000000 3.131563 6.861788 3.813505 3.215689 7.682577 4.326341 1.022604 7.781705 5.226298 5.962861 2.142691 5.533856 2.573409 6.155966 3.054502 3.105894 5.579203 6.689163 3.920025 2.077020 6.425155 2.604914 2.949988 5.492442 2.358736 3.607526 7.180836 6.388338 4.684175 3.991967 2.644885 5.980597 4.489552 0.000000 5.958947 2.564682 9.663033 7.877900 6.764504 4.471439 8.034272 1.020112 9.953634 7.516345 6.791468 3.415682 7.137240 4.094516 5.610436 8.352994 5.531997 2.072321 9.284716 8.434565 6.557941 9.800837 6.766994 3.675141 7.560367 6.333001 3.745152 4.343993 4.561436 8.162086 9.037842 5.700013 5.977368 8.631703 0.000000 4.920160 3.242776 9.378605 7.159872 5.814210 3.984936 7.352225 1.018670 10.055215 6.685599 6.314766 2.644208 6.836642 3.255083 4.898345 8.227495 4.418862 2.103054 9.177304 7.648848 5.596464 8.875743 6.489289 2.467285 7.082749 6.214636 2.807028 3.923913 4.452124 8.250384 8.794855 4.317395 4.918556 7.885904 1.757781 0.000000 5.361286 8.631952 6.938813 2.720931 7.010306 6.119904 3.238237 9.576818 7.886305 4.836826 4.549165 7.102312 5.640614 6.935569 5.234502 5.786442 5.858992 8.443332 6.823895 2.153133 5.869262 1.102948 4.635437 7.266363 5.774708 6.605431 7.919668 6.943180 6.351386 6.301515 4.895197 6.355683 4.915143 3.484760 10.480363 9.628256 0.000000 4.359108 8.288749 6.998501 2.810457 6.346978 5.630848 3.141611 8.821327 8.340702 4.530695 4.417292 6.381215 5.556010 6.242163 4.628135 6.129595 4.993151 7.851903 7.104331 2.150301 5.231550 1.104346 4.820257 6.305642 5.463678 6.444593 7.130965 6.523899 6.136361 6.792760 5.446923 5.219360 4.064773 3.248618 9.790750 8.702799 1.778519 0.000000 4.666312 8.598460 5.640789 3.364051 7.804832 5.951943 2.587828 9.411392 6.992978 5.848438 4.060050 6.994961 4.811605 7.179263 4.779842 5.044524 6.179459 8.338599 5.801688 2.204310 6.602085 1.102963 4.538186 6.951462 4.635218 5.852568 8.169898 7.381498 6.328206 5.822914 4.224699 6.512114 5.124698 2.294735 10.329983 9.409614 1.796121 1.793417 0.000000 7.214783 7.684697 3.240422 7.346327 11.556890 6.827816 5.701019 9.484284 1.018225 9.931414 5.142942 8.183607 3.968970 9.233814 6.404014 2.652844 9.534496 8.336176 2.111261 6.828981 10.386437 7.705309 5.073074 8.542063 4.432535 4.060818 10.207746 9.019184 6.387122 2.312210 3.211535 10.231488 8.672048 5.646573 9.845612 10.087838 8.059536 8.646563 7.374207 0.000000 7.642796 8.767970 2.548901 8.251284 12.574204 7.721018 6.276905 10.305720 1.020326 10.969422 5.906015 9.030233 4.528162 10.196982 7.081765 3.414424 10.396102 9.262593 2.075081 7.513769 11.372067 8.187242 6.131969 9.193133 4.568114 4.694159 11.153542 10.143257 7.471933 3.592721 3.922968 10.958096 9.479215 5.937084 10.701366 10.803357 8.652797 9.073260 7.644833 1.758307 0.000000 4.462777 6.048544 8.440171 1.923862 3.260773 4.095865 4.132292 6.744818 9.088026 1.029525 4.354749 4.480808 5.900740 3.625887 4.084646 6.629768 2.619350 5.735019 8.061885 3.084051 2.116716 3.860552 4.060624 4.944394 6.383791 6.336540 4.467553 3.460938 4.300926 6.755826 6.252921 3.454744 2.224909 5.007424 7.603467 6.804836 3.940429 3.753785 4.916948 9.028498 10.035042 0.000000 6.051767 6.980041 10.200395 3.632760 2.558768 5.496235 5.894754 7.505585 10.749807 1.020178 6.085221 5.561560 7.624649 4.314856 5.718506 8.315889 3.391510 6.654760 9.778417 4.779612 2.065861 5.318005 5.689681 6.073018 8.142031 7.989461 4.838666 4.011679 5.624292 8.345144 7.926112 4.083159 3.525194 6.758166 8.291267 7.525907 5.179599 5.070115 6.415250 10.618157 11.715889 1.774148 0.000000 C12H21N5O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.15889999999985 AuxInfo=1/0/N:22,14,13,17,16,20,12,11,21,19,18,15,10,9,8,7,6,4,5,3,2,1/CRV:6.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1,22.1/rA:43O1O1O1O1O1NNNNNCCCCC3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;s6;s11;s12;s1s6s11;s13;s14;s2s8s12;s3s9s16;s4s7;s5s10s17;s20;s11;s12;s13;s13;s14;s14;s6;s16;s16;s17;s17;s7;s8;s8;s22;s22;s22;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3331344 0.1514433 0.1135285 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= 15225 NPrTT= 77553 LenC2= 12864 LenP2D= 39736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 2.13D-03 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 249 250 251 251 252 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1117.86834980245 -1117.42250993076 0.445839871690 -1118.28759549428 -0.865085563521 -1118.42484446599 -0.137248971711 -1118.47028247425 -0.045438008259 -1118.49048228060 -0.020199806351 -1118.49332121717 -0.002838936565 -1118.49345254857 -0.000131331402 -1118.49346496499 -0.000012416420 -1118.49341408432 0.000050880671 -1118.49341305194 0.000001032373 -1118.49341454007 -0.000001488127 -1118.49341455795 -0.000000017884 -1118.49341459291 -0.000000034952 -1118.49341459593 -0.000000003029 -1118.49341459616 -0.000000000227 -1118.49341459620 -0.000000000041 -1118.49341460 17 1.113332969808e+03 -6.355641086236e+03 2.254398600320e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845571. IVT= 228148 IEndB= 228148 NGot= 939524096 MDV= 345774118 LenX= 345774118 LenY= 345705033 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= 34453 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523400 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602630119. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 2.37D+02 5.62D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.18D+02 2.64D+00. 129 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 2.02D-01 4.02D-02. 129 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.66D-04 1.09D-03. 85 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 8.96D-09 8.68D-06. 6 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 6.07D-13 7.30D-08. 2 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 3.27D-16 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 609 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 211.492 1.443 181.969 3.197 -3.576 148.084 324.772 9.472 264.941 4.604 -20.169 321.395 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4132.700S Wed Jul 5 02:04:33 2017 -18.75157 -18.75088 -18.74487 -18.73899 -18.70610 -14.04563 -14.04060 -14.03771 -14.03366 -13.99080 -10.02160 -10.02094 -10.01954 -10.00747 -9.97986 -9.96665 -9.96088 -9.92828 -9.92289 -9.91458 -9.90857 -9.89014 -0.96671 -0.96404 -0.95759 -0.95061 -0.91604 -0.86405 -0.85598 -0.84665 -0.84147 -0.79758 -0.74847 -0.72391 -0.69623 -0.67020 -0.65226 -0.59423 -0.57630 -0.56665 -0.54985 -0.54336 -0.53941 -0.51796 -0.50594 -0.50414 -0.47781 -0.46742 -0.46467 -0.44513 -0.43793 -0.43588 -0.42462 -0.42083 -0.41609 -0.40726 -0.38784 -0.38248 -0.37994 -0.37031 -0.36696 -0.36354 -0.35941 -0.35874 -0.35162 -0.34447 -0.33389 -0.32991 -0.32618 -0.32068 -0.31644 -0.30682 -0.29918 -0.29434 -0.24761 -0.24448 -0.24348 -0.22972 -0.22524 -0.21903 -0.21685 -0.20853 -0.20266 -0.17615 -0.04688 -0.04185 -0.03544 -0.02792 0.00315 0.03746 0.03904 0.04661 0.05638 0.08102 0.08620 0.08747 0.09053 0.09669 0.10266 0.10830 0.11203 0.11973 0.12455 0.12682 0.13263 0.13448 0.13943 0.14396 0.14770 0.15194 0.15608 0.16393 0.17449 0.17488 0.18731 0.19125 0.19457 0.19972 0.21144 0.21653 0.22274 0.22634 0.23045 0.23804 0.24400 0.24993 0.25563 0.26868 0.27307 0.27956 0.28278 0.28534 0.29574 0.30868 0.31942 0.32837 0.33460 0.33647 0.33789 0.34356 0.35387 0.35478 0.36902 0.37122 0.37371 0.38102 0.38224 0.39418 0.40123 0.40721 0.41618 0.42044 0.42369 0.43535 0.44653 0.45470 0.45989 0.47624 0.48366 0.48442 0.48936 0.49284 0.49449 0.50193 0.51325 0.51639 0.51968 0.53286 0.53744 0.55008 0.56179 0.57328 0.59891 0.61357 0.62398 0.64485 0.66254 0.67174 0.68815 0.69336 0.72717 0.73818 0.75858 0.76778 0.77123 0.77679 0.78756 0.79596 0.79802 0.81175 0.82743 0.83410 0.85136 0.85475 0.86540 0.87259 0.87727 0.88606 0.89251 0.89568 0.90489 0.91098 0.93142 0.93703 0.94844 0.96275 0.98406 1.00735 1.01993 1.02987 1.03461 1.04704 1.05300 1.06077 1.07101 1.07708 1.08890 1.10468 1.11990 1.14447 1.16081 1.18352 1.20088 1.22127 1.22444 1.23963 1.28956 1.32344 1.33659 1.40194 1.41932 1.43454 1.47503 1.50462 1.54367 1.67200 1.67400 1.69668 1.70164 1.78393 22.37480 22.40093 22.40145 22.48176 22.49861 22.56579 22.57659 22.59906 22.61970 22.63540 22.66002 22.67863 31.42784 31.43481 31.47374 31.49095 31.50785 41.53667 41.54156 41.54400 41.57604 41.59426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O O O N N N 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 H -0.262467 -0.273194 -0.262559 -0.319506 -0.283828 -0.374097 -0.374227 -0.602791 -0.616254 -0.638865 -0.170060 -0.183600 -0.466900 -0.393347 0.198279 -0.507386 -0.476652 0.205642 0.232050 0.296539 0.184422 -0.777030 0.248230 0.269279 0.270262 0.240534 0.235241 0.230057 0.328868 0.216169 0.251568 0.225500 0.256381 0.327925 0.341298 0.329176 0.253383 0.262128 0.222464 0.317570 0.338899 0.385960 0.314937 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 21 22 O O O O O N N N N N C C C C C C C C C C C C -0.262467 -0.273194 -0.262559 -0.319506 -0.283828 -0.045229 -0.046302 0.067682 0.040215 0.062032 0.078170 0.085680 0.043896 0.071951 0.198279 -0.039649 0.005230 0.205642 0.232050 0.296539 0.184422 -0.039055 0.00000 -2.31163085e+00 7.14223984e-01 -8.01184760e-01 2.11492390e+02 1.44295613e+00 1.81969291e+02 3.19676286e+00 -3.57617238e+00 1.48083978e+02 -8.4514 -3.5142 -0.0006 -0.0002 0.0008 4.3230 9.4807 19.9943 23.6983 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.4270 19.9680 23.6903 39.7462 42.6870 49.3118 60.9944 67.4946 74.1583 80.1707 87.4654 92.1198 99.0390 117.5025 125.1325 133.7104 168.4481 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