Gaussian 09 GINC-KIMIK2132 CBGUSER 000068805 EM64L-G09RevD.01 3-Jun-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 202.1445999999999 0 1 AuxInfo=1/0/N:15,12,10,8,6,4,5,7,9,11,16,13,14,3,2,1/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s12;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22190.inp" -scrdir="/scratch/" chk=000068805.chk nprocshared=8 mem=31GB #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 000068805 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R43 R44 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 11 13 14 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 15 33 34 14 35 36 16 37 38 39 40 41 42 1.4202 1.4216 1.4306 0.9725 1.4566 1.0191 1.0192 1.5303 1.5313 1.0971 1.0972 1.5308 1.0965 1.0966 1.5302 1.097 1.0972 1.5316 1.0965 1.0968 1.5304 1.0969 1.0965 1.5237 1.0973 1.0972 1.5285 1.097 1.0967 1.0965 1.0966 1.5204 1.0961 1.0962 1.527 1.0967 1.0952 1.5304 1.0969 1.0946 1.0947 1.0945 1.0965 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 14 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 1 1 1 9 9 31 10 10 10 15 15 33 1 1 1 14 14 35 2 2 2 13 13 16 12 12 12 38 38 39 3 3 3 14 14 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 13 16 37 16 37 37 38 39 40 39 40 40 14 41 42 41 42 42 111.5831 107.3806 109.4162 109.6386 106.3353 113.4324 109.4137 109.0576 108.9143 109.0603 106.7456 111.201 109.5452 109.4381 109.6189 109.7534 107.1969 113.4365 109.1726 108.786 109.3812 109.1028 106.7433 111.2707 109.7125 109.5627 109.5614 109.43 107.2139 111.2042 109.4095 109.5757 109.5315 109.8462 107.1853 112.2235 110.079 110.1679 109.2598 109.096 105.8053 111.3458 109.5306 109.6249 109.4534 109.666 107.1245 109.9593 109.4605 109.3933 109.7303 109.6961 108.5786 111.4857 109.8402 109.8871 109.2351 109.0613 107.23 108.849 108.7952 109.069 109.8718 110.9665 109.2521 108.5652 108.204 106.7033 113.333 109.7576 110.0394 110.9936 111.0161 110.2556 108.3152 108.0835 108.0704 112.0828 109.345 109.8241 109.8346 109.5112 106.0636 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 11 11 11 43 43 43 44 44 44 45 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 2 2 2 13 13 13 37 37 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 13 13 13 14 14 14 16 16 16 16 16 16 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 9 31 32 14 35 36 13 16 37 14 41 42 14 41 42 7 19 20 7 19 20 7 19 20 8 21 22 8 21 22 8 21 22 9 23 24 9 23 24 9 23 24 10 25 26 10 25 26 10 25 26 11 27 28 11 27 28 11 27 28 12 29 30 12 29 30 12 29 30 1 31 32 1 31 32 1 31 32 15 33 34 15 33 34 15 33 34 38 39 40 38 39 40 38 39 40 2 16 37 2 16 37 2 16 37 3 41 42 3 41 42 3 41 42 -179.9993 59.3868 -59.4699 179.2937 59.5847 -59.5042 56.3351 179.7214 -61.9 -176.1384 61.8215 -54.1738 -59.8803 178.0796 62.0843 -178.7564 -57.4333 59.8235 -56.931 64.3921 -178.3511 59.4893 -179.1876 -61.9308 -176.944 60.8032 -55.3285 60.9525 -61.3003 -177.432 -55.1912 -177.444 66.4243 -178.7874 59.8037 -57.6442 59.9327 -61.4762 -178.9242 -57.5516 -178.9606 63.5915 177.0365 55.9116 -61.3323 -60.8266 178.0486 60.8047 55.5982 -65.5266 177.2295 178.6448 -59.4358 56.872 -59.8582 62.0612 178.369 57.424 179.3434 -64.3488 -178.4435 -57.2437 60.0258 -57.3901 63.8096 -178.9209 60.0831 -178.7172 -61.4477 179.1785 -60.3704 58.832 56.7932 177.2443 -63.5533 -58.4386 62.0124 -178.7851 178.6256 -60.1484 57.5871 57.3808 178.6067 -63.6578 -59.8676 61.3584 179.0939 60.1825 -60.3481 179.9181 -61.3952 178.0742 58.3404 -178.2983 61.1711 -58.5627 -61.1375 178.6124 55.1448 57.9004 -62.3497 174.1827 178.8286 58.5785 -64.8891 -178.3643 -56.6041 59.4926 -57.9091 63.8511 179.9478 65.4036 -172.8362 -56.7395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 270 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 8676 LenP2D= 27023. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.20D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00295 0.00350 0.00356 0.00363 0.00365 0.00365 0.00369 0.00387 0.00400 0.00457 0.00497 0.00994 0.01387 0.01418 0.03036 0.03446 0.03454 0.03458 0.03460 0.03463 0.03501 0.03550 0.03596 0.04423 0.04491 0.04736 0.04807 0.04810 0.04811 0.04814 0.04818 0.04861 0.04883 0.05108 0.05344 0.05539 0.05585 0.05629 0.05700 0.05856 0.05948 0.07343 0.08324 0.08371 0.08439 0.08447 0.08452 0.08464 0.08470 0.08476 0.09228 0.10998 0.11213 0.12188 0.12232 0.12272 0.12287 0.12292 0.12298 0.12302 0.12305 0.12776 0.13373 0.13674 0.15868 0.15958 0.16001 0.16007 0.16089 0.16381 0.17422 0.18820 0.21577 0.21801 0.21901 0.21908 0.21913 0.21915 0.21928 0.22015 0.22034 0.22570 0.23384 0.25526 0.29302 0.29321 0.29360 0.29381 0.29396 0.29522 0.29581 0.29875 0.30066 0.30142 0.31167 0.33465 0.33968 0.33990 0.33991 0.33999 0.34005 0.34014 0.34020 0.34029 0.34039 0.34042 0.34048 0.34055 0.34063 0.34071 0.34072 0.34073 0.34085 0.34088 0.34102 0.34112 0.34264 0.34271 0.34284 0.34293 0.35032 0.38370 0.39970 0.42353 0.43755 0.44522 0.45036 0.52867 RFO step: Lambda=-1.07030583D-07. 1 2 3 0.00211687 0.00000230 0.00000000 0.00000117 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 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.77551 2.78713 2.77769 1.87920 2.79514 1.93389 1.93705 2.91985 2.92041 2.09819 2.09814 2.92044 2.09768 2.09746 2.92034 2.09820 2.09801 2.92153 2.09813 2.09792 2.92063 2.09827 2.09827 2.89382 2.09311 2.09230 2.92120 2.09821 2.09834 2.10355 2.10497 2.91813 2.09629 2.09631 2.89528 2.10281 2.09311 2.90555 2.10511 2.09113 2.09106 2.08944 2.08955 2.10399 1.97447 1.84728 1.99497 1.98792 1.94945 1.97692 1.90667 1.90864 1.90612 1.90745 1.85402 1.97733 1.90655 1.90849 1.90570 1.90746 1.85427 1.97900 1.90606 1.90770 1.90607 1.90731 1.85350 1.96926 1.90411 1.90572 1.91200 1.91343 1.85584 1.97830 1.90794 1.90648 1.90698 1.90628 1.85372 1.96303 1.91660 1.92040 1.89857 1.89816 1.86428 1.97885 1.90853 1.90748 1.90585 1.90549 1.85345 1.88723 1.91238 1.91488 1.93255 1.93342 1.88347 1.97208 1.90485 1.90523 1.91194 1.91187 1.85412 1.83972 1.91451 1.94269 1.92300 1.93307 1.90999 1.91632 1.86166 1.91317 1.97185 1.88599 1.91457 1.93647 1.93683 1.94741 1.87746 1.88154 1.88133 1.92925 1.89754 2.00122 1.89451 1.87240 1.86553 -3.12032 1.05496 -1.00987 3.04297 0.97300 -1.14341 0.75445 2.89671 -1.31481 2.77576 0.69790 -1.38854 -1.23722 2.96809 0.88166 -3.13145 -1.00294 1.01957 -1.00261 1.12590 -3.13478 1.01975 -3.13494 -1.11243 3.13081 1.00105 -1.01982 1.00167 -1.12810 3.13422 -1.01972 3.13370 1.11283 3.12918 0.99982 -1.02166 1.00021 -1.12915 3.13255 -1.02125 3.13257 1.11109 -3.13377 1.01759 -1.00392 -1.00401 -3.13584 1.12584 1.01664 -1.11518 -3.13669 -3.12891 -1.01202 1.03523 -1.00399 1.11289 -3.12304 1.02627 -3.14002 -1.09277 3.13521 -1.01679 1.00527 -1.01561 1.11557 3.13763 1.00524 3.13642 -1.12470 3.13514 -1.05275 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0.00007 0.00013 0.00005 0.00002 -0.00016 -0.00018 -0.00018 -0.00013 -0.00015 -0.00015 -0.00016 -0.00017 -0.00017 -0.00069 -0.00063 -0.00058 -0.00064 -0.00058 -0.00053 -0.00053 -0.00047 -0.00041 -0.00027 -0.00026 -0.00033 -0.00031 -0.00029 -0.00037 -0.00026 -0.00024 -0.00032 0.00019 0.00019 0.00017 0.00019 0.00019 0.00018 0.00021 0.00021 0.00019 -0.00159 -0.00141 -0.00155 -0.00145 -0.00127 -0.00141 -0.00132 -0.00113 -0.00128 0.00001 0.00001 0.00013 -0.00013 -0.00013 -0.00001 0.00011 0.00011 0.00023 0.00010 0.00016 0.00035 -0.00003 -0.00005 -0.00008 -0.00008 -0.00004 -0.00002 0.00001 0.00001 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00006 0.00002 0.00002 -0.00010 0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00000 0.00001 -0.00019 -0.00005 0.00005 -0.00013 -0.00007 -0.00001 0.00000 -0.00001 0.00000 -0.00010 -0.00015 -0.00014 0.00015 0.00024 0.00028 0.00017 -0.00004 -0.00002 -0.00004 -0.00005 -0.00004 -0.00009 0.00002 0.00005 0.00005 0.00006 -0.00008 -0.00014 0.00005 0.00003 0.00006 0.00005 -0.00003 0.00017 -0.00003 -0.00001 -0.00007 0.00002 -0.00008 0.00021 -0.00007 -0.00005 -0.00001 0.00001 -0.00009 -0.00003 0.00000 0.00011 -0.00009 -0.00001 0.00003 -0.00007 0.00006 0.00007 -0.00001 0.00004 -0.00009 -0.00007 0.00003 -0.00007 0.00011 -0.00003 0.00004 0.00009 -0.00002 -0.00008 0.00002 0.00005 -0.00008 -0.00014 0.00005 -0.00019 0.00029 -0.00017 0.00016 -0.00012 -0.00033 0.00014 0.00030 -0.00011 0.00012 0.00002 0.00001 0.00002 -0.00004 -0.00002 0.00001 -0.00002 -0.00015 0.00004 0.00013 -0.00012 0.00013 -0.00059 -0.00069 -0.00071 0.00128 0.00099 0.00088 0.00090 0.00099 0.00102 -0.00231 -0.00236 -0.00245 -0.00153 -0.00159 -0.00167 -0.00019 -0.00019 -0.00025 -0.00016 -0.00015 -0.00021 -0.00024 -0.00023 -0.00029 0.00005 0.00004 0.00003 0.00001 0.00000 -0.00001 0.00010 0.00009 0.00009 -0.00021 -0.00021 -0.00008 -0.00020 -0.00020 -0.00007 -0.00016 -0.00016 -0.00004 -0.00027 -0.00034 -0.00016 -0.00027 -0.00034 -0.00016 -0.00025 -0.00032 -0.00014 -0.00026 -0.00040 -0.00030 -0.00024 -0.00038 -0.00028 -0.00037 -0.00051 -0.00041 -0.00001 -0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00009 -0.00011 -0.00014 -0.00055 -0.00049 -0.00040 -0.00046 -0.00040 -0.00031 -0.00044 -0.00038 -0.00029 -0.00049 -0.00041 -0.00056 -0.00051 -0.00043 -0.00058 -0.00041 -0.00034 -0.00049 0.00021 0.00025 0.00021 0.00016 0.00020 0.00016 0.00022 0.00025 0.00022 -0.00216 -0.00186 -0.00213 -0.00203 -0.00173 -0.00200 -0.00175 -0.00145 -0.00172 -0.00041 -0.00053 -0.00037 -0.00059 -0.00071 -0.00056 -0.00045 -0.00057 -0.00041 2.77561 2.78729 2.77804 1.87917 2.79508 1.93381 1.93697 2.91981 2.92039 2.09820 2.09815 2.92039 2.09769 2.09745 2.92032 2.09818 2.09800 2.92147 2.09815 2.09794 2.92053 2.09829 2.09828 2.89384 2.09309 2.09227 2.92120 2.09822 2.09834 2.10354 2.10495 2.91807 2.09630 2.09632 2.89509 2.10276 2.09316 2.90542 2.10504 2.09112 2.09106 2.08943 2.08954 2.10389 1.97432 1.84714 1.99512 1.98816 1.94972 1.97709 1.90663 1.90861 1.90607 1.90741 1.85398 1.97723 1.90656 1.90854 1.90575 1.90752 1.85419 1.97886 1.90611 1.90773 1.90613 1.90736 1.85346 1.96944 1.90408 1.90571 1.91192 1.91345 1.85575 1.97850 1.90787 1.90643 1.90697 1.90629 1.85363 1.96299 1.91659 1.92051 1.89848 1.89815 1.86430 1.97878 1.90859 1.90755 1.90584 1.90553 1.85336 1.88716 1.91241 1.91481 1.93266 1.93339 1.88350 1.97217 1.90484 1.90516 1.91196 1.91192 1.85404 1.83958 1.91457 1.94250 1.92329 1.93290 1.91015 1.91620 1.86133 1.91331 1.97216 1.88588 1.91469 1.93649 1.93684 1.94743 1.87742 1.88153 1.88134 1.92923 1.89738 2.00126 1.89464 1.87228 1.86566 -3.12090 1.05427 -1.01059 3.04425 0.97399 -1.14252 0.75535 2.89770 -1.31379 2.77345 0.69553 -1.39099 -1.23876 2.96651 0.87998 -3.13164 -1.00313 1.01932 -1.00276 1.12575 -3.13499 1.01951 -3.13516 -1.11271 3.13086 1.00108 -1.01979 1.00167 -1.12810 3.13421 -1.01962 3.13379 1.11292 3.12898 0.99962 -1.02174 1.00001 -1.12935 3.13248 -1.02142 3.13241 1.11105 -3.13405 1.01725 -1.00408 -1.00429 -3.13618 1.12568 1.01639 -1.11550 -3.13683 -3.12917 -1.01242 1.03493 -1.00423 1.11252 -3.12332 1.02590 -3.14053 -1.09318 3.13521 -1.01682 1.00521 -1.01559 1.11557 3.13760 1.00516 3.13632 -1.12484 3.13459 -1.05324 1.03587 1.00752 3.10288 -1.09120 -1.01680 1.07855 -3.11553 -3.13955 -1.00776 1.01166 1.01094 -3.14046 -1.12103 -1.00843 1.12336 -3.14040 1.04013 -1.04611 3.13860 -1.08766 3.10929 1.01081 -3.11488 1.08207 -1.01641 -0.98658 -3.06196 1.09941 1.07783 -0.99754 -3.11936 -3.08931 1.11850 -1.00332 3.03560 -1.16800 0.84220 -1.14068 0.93890 2.94910 0.96480 3.04438 -1.22860 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000014 0.009119 0.002117 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.297024e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 11 13 14 43 16 44 45 5 6 17 18 7 19 20 8 21 22 9 23 24 10 25 26 11 27 28 12 29 30 31 32 15 33 34 14 35 36 16 37 38 39 40 41 42 1.4687 1.4749 1.4699 0.9944 1.4791 1.0234 1.025 1.5451 1.5454 1.1103 1.1103 1.5454 1.11 1.1099 1.5454 1.1103 1.1102 1.546 1.1103 1.1102 1.5455 1.1104 1.1104 1.5313 1.1076 1.1072 1.5458 1.1103 1.1104 1.1131 1.1139 1.5442 1.1093 1.1093 1.5321 1.1128 1.1076 1.5376 1.114 1.1066 1.1065 1.1057 1.1057 1.1134 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 11 14 16 16 44 5 5 5 6 6 17 4 4 4 7 7 19 4 4 4 8 8 21 5 5 5 9 9 23 6 6 6 10 10 25 7 7 7 11 11 27 8 8 8 12 12 29 1 1 1 9 9 31 10 10 10 15 15 33 1 1 1 14 14 35 2 2 2 13 13 16 12 12 12 38 38 39 3 3 3 14 14 41 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 13 43 44 45 45 6 17 18 17 18 18 7 19 20 19 20 20 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 11 27 28 27 28 28 12 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 14 35 36 35 36 36 13 16 37 16 37 37 38 39 40 39 40 40 14 41 42 41 42 42 113.1287 105.8414 114.3032 113.8994 111.695 113.269 109.2439 109.3569 109.2124 109.2891 106.2275 113.2925 109.237 109.3486 109.1888 109.2891 106.2421 113.3886 109.2093 109.3032 109.2099 109.2807 106.1976 112.8306 109.0976 109.1897 109.5493 109.6317 106.3316 113.3482 109.3171 109.2334 109.2619 109.2215 106.2106 112.4732 109.8128 110.0308 108.7802 108.7567 106.8151 113.3797 109.3508 109.2904 109.1974 109.1765 106.1947 108.1305 109.5713 109.7146 110.7272 110.7768 107.9146 112.9918 109.14 109.1618 109.5463 109.5421 106.2332 105.4083 109.6935 111.308 110.1797 110.7569 109.4346 109.7971 106.6652 109.6166 112.9789 108.0595 109.6969 110.9516 110.9721 111.5784 107.5704 107.8045 107.7922 110.5379 108.7208 114.6613 108.5477 107.2804 106.8871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 11 11 11 43 43 43 44 44 44 45 45 45 6 6 6 17 17 17 18 18 18 5 5 5 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 10 33 33 33 34 34 34 1 1 1 35 35 35 36 36 36 2 2 2 13 13 13 37 37 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 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-64.6354 179.5774 -58.4257 179.5477 63.7605 179.2889 57.2857 -58.5367 57.3077 -64.6956 179.4821 -58.5136 179.4832 63.6608 -179.552 58.3036 -57.5204 -57.5257 -179.6702 64.5059 58.2493 -63.8952 -179.7191 -179.2732 -57.9845 59.3144 -57.5246 63.7641 -178.937 58.8012 -179.9101 -62.6112 179.6344 -58.2579 57.5977 -58.1904 63.9173 179.7729 57.5962 179.7039 -64.4405 179.6302 -60.3182 59.3734 57.7534 177.805 -62.5034 -58.2333 61.8183 -178.4901 -179.8553 -57.7169 57.996 57.9516 -179.9099 -64.1971 -57.7552 64.3833 -179.9039 59.5828 -59.9518 179.8163 -62.3277 178.1378 57.9059 -178.4819 61.9835 -58.2484 -56.4034 -175.3309 63.1133 61.8716 -57.0559 -178.6118 -176.904 64.1686 -57.3873 173.9506 -66.8915 48.2758 -65.3223 53.8356 169.0029 55.3051 174.463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 202.1445999999999 AuxInfo=1/0/N:15,12,10,8,6,4,5,7,9,11,16,13,14,3,2,1/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s12;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.801728 0.000000 4.286129 3.702813 0.000000 6.262836 8.811042 10.174594 0.000000 4.939591 7.429806 9.011339 1.530341 0.000000 7.498752 9.951564 11.524128 1.531340 2.559451 0.000000 3.778132 6.392624 7.681482 2.525808 1.530805 3.907995 0.000000 8.808185 11.321040 12.707080 2.559431 3.928671 1.530245 5.084837 0.000000 2.411701 4.986338 6.554239 3.887618 2.527914 5.087114 1.531619 6.413918 0.000000 10.020855 12.461399 14.009341 3.907094 5.082546 2.525475 6.398235 1.530438 7.609707 0.000000 1.420240 4.104760 5.196613 5.061690 3.891125 6.407135 2.536341 7.620201 1.523743 8.915972 0.000000 11.318833 13.814453 15.204512 5.084107 6.409402 3.885091 7.608603 2.526188 8.917546 1.528525 10.142430 0.000000 1.421555 2.401920 2.995729 7.410767 6.192217 8.733918 4.885838 9.969263 3.694983 11.249933 2.350158 12.490546 0.000000 2.398987 1.430564 2.477889 8.659764 7.332060 9.891398 6.162325 11.206972 4.805978 12.412625 3.686425 13.717324 1.526994 0.000000 12.535442 14.973419 16.491968 6.391202 7.599651 5.044939 8.900253 3.879193 10.125388 2.519991 11.423260 1.520388 13.760175 14.926199 0.000000 3.779575 2.399288 1.456595 9.957814 8.701108 11.255024 7.434974 12.515691 6.178586 13.775191 4.902145 15.035186 2.554420 1.530411 16.287460 0.000000 6.441715 8.892980 10.299592 1.097105 2.159097 2.153561 2.737085 2.803818 4.170430 4.225605 5.175283 5.246934 7.496360 8.803711 6.622492 10.039616 0.000000 6.432922 9.119076 10.085170 1.097181 2.154586 2.155497 2.752054 2.761470 4.165190 4.168824 5.169204 5.164648 7.487525 8.796686 6.530036 10.026519 1.760989 0.000000 5.072546 7.291310 9.300922 2.160324 1.096495 2.785608 2.161673 4.230128 2.766187 5.218355 4.190120 6.617496 6.380265 7.405949 7.711980 8.822149 2.515961 3.061552 0.000000 5.050013 7.558836 9.045049 2.159028 1.096592 2.802503 2.163461 4.209331 2.749311 5.187349 4.165563 6.562209 6.354178 7.386436 7.647184 8.792977 3.063727 2.492783 1.765166 0.000000 7.611004 9.873475 11.773622 2.156829 2.806553 1.097032 4.207664 2.158541 5.233211 2.767525 6.610431 4.189696 8.888175 9.971443 5.190970 11.371046 2.483569 3.059120 2.585279 3.163959 0.000000 7.557071 10.025128 11.548371 2.152001 2.758165 1.097233 4.187252 2.155120 5.182721 2.721548 6.568503 4.141172 8.840195 9.917310 5.117262 11.315987 3.054393 2.514710 3.063900 2.551224 1.760946 0.000000 4.077579 6.503679 7.864324 2.764467 2.162886 4.189297 1.096520 5.215242 2.161674 6.594438 2.778398 7.718870 5.029470 6.370531 9.064275 7.555064 2.519935 3.101423 2.502327 3.069169 4.372378 4.712744 0.000000 4.071308 6.825549 7.576506 2.745038 2.161167 4.187932 1.096779 5.179166 2.160186 6.554713 2.757362 7.652404 5.014475 6.369686 8.992915 7.540281 3.044580 2.514731 3.066750 2.516203 4.729750 4.389017 1.765531 0.000000 8.898237 11.529855 12.601717 2.772013 4.189637 2.158774 5.175290 1.096857 6.557125 2.160504 7.661862 2.743896 9.994139 11.279757 4.152935 12.536637 3.115243 2.520667 4.734523 4.367157 3.063215 2.517197 5.378266 5.034890 0.000000 8.984906 11.434824 12.858002 2.816413 4.251363 2.160628 5.237152 1.096492 6.634729 2.164246 7.744278 2.770006 10.083062 11.368778 4.186621 12.632038 2.615356 3.114042 4.458767 4.770791 2.492075 3.061835 5.135241 5.386413 1.765245 0.000000 2.638108 4.744228 6.919092 4.195589 2.769758 5.225468 2.168825 6.625718 1.097266 7.723894 2.151460 9.092248 3.972289 4.885219 10.233662 6.317843 4.387471 4.716390 2.554912 3.086360 5.139385 5.369572 2.511889 3.070988 6.939658 6.793830 0.000000 2.648259 5.186919 6.618646 4.171097 2.750877 5.205361 2.169933 6.582393 1.097239 7.670663 2.149340 9.019544 3.978233 4.903470 10.151164 6.322887 4.699404 4.349229 3.083729 2.515869 5.422533 5.066842 3.072601 2.526434 6.667196 6.972260 1.750363 0.000000 10.024856 12.481726 13.984629 4.162740 5.154897 2.741129 6.536771 2.160592 7.637208 1.096990 8.992909 2.157926 11.291005 12.392070 2.738585 13.782264 4.724431 4.334708 5.346694 5.024807 3.087721 2.477517 6.904794 6.646578 2.513814 3.068386 7.788733 7.540343 0.000000 10.128284 12.423113 14.239463 4.210048 5.230510 2.764676 6.607551 2.161597 7.730011 1.096723 9.086698 2.160442 11.394369 12.500263 2.761453 13.894770 4.424097 4.716111 5.133856 5.406647 2.553295 3.054891 6.736327 6.934342 3.066521 2.503997 7.688057 7.839046 1.764848 0.000000 2.063257 4.736508 5.026019 5.192050 4.189429 6.593845 2.783041 7.700038 2.156893 9.041451 1.096497 10.190940 2.598722 4.005308 11.508122 5.046831 5.369834 5.064717 4.729840 4.358155 6.966327 6.703915 3.136109 2.551914 7.584401 7.868200 3.059889 2.492266 9.080281 9.339381 0.000000 2.062478 4.255061 5.429516 5.200471 4.195276 6.601288 2.770340 7.726177 2.156512 9.078071 1.096570 10.245058 2.598393 3.996694 11.572499 5.051610 5.079625 5.374952 4.394087 4.713312 6.737712 6.933346 2.560728 3.085392 7.816039 7.694256 2.504493 3.058464 9.283592 9.202901 1.780715 0.000000 11.487435 13.938985 15.362524 5.243780 6.638842 4.194672 7.740027 2.769796 9.106894 2.162216 10.266356 1.096127 12.612810 13.881133 2.147357 15.164022 5.175189 5.386211 6.792164 6.960875 4.390828 4.695737 7.694377 7.822522 3.087238 2.561353 9.244450 9.336086 3.065881 2.502019 10.348658 10.251780 0.000000 11.376636 13.973351 15.103533 5.184963 6.562272 4.165712 7.658064 2.750175 9.009401 2.162874 10.161556 1.096211 12.497684 13.764005 2.145194 15.039538 5.410469 5.030582 6.940790 6.654546 4.713380 4.334011 7.818714 7.544253 2.511225 3.092625 9.311994 9.070152 2.514851 3.068116 10.091688 10.300782 1.764939 0.000000 2.056271 2.638862 3.380748 7.506802 6.387133 8.877572 5.011004 10.051541 3.995366 11.379565 2.590662 12.575357 1.096729 2.161723 13.885387 2.823664 7.431220 7.632587 6.514257 6.725442 8.982636 9.114744 4.912225 5.203291 10.114610 10.045757 4.169932 4.532347 11.524555 11.487319 2.953515 2.352597 12.602305 12.613079 0.000000 2.058570 3.360946 2.676997 7.504858 6.387096 8.876001 5.021742 10.035406 3.998947 11.354334 2.593550 12.535224 1.095245 2.174429 13.835699 2.810356 7.637062 7.420475 6.749805 6.484378 9.159913 8.944799 5.239870 4.908347 9.940032 10.184037 4.529661 4.173176 11.364880 11.601387 2.356867 2.954939 12.685564 12.446324 1.787317 0.000000 2.616085 2.037574 2.783414 8.732070 7.350346 9.886301 6.302083 11.240815 4.878751 12.381070 3.959554 13.717577 2.160394 1.096897 14.873220 2.166982 9.008916 8.835445 7.460136 7.241363 9.999169 9.790585 6.686896 6.466140 11.287511 11.506239 5.008632 4.727853 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10.305635 0.000000 1.474886 2.456309 3.053458 7.590566 6.329725 8.901027 5.010939 10.172267 3.778637 11.477989 2.456471 12.754498 0.000000 2.392375 1.469889 2.479436 8.747644 7.374055 9.949796 6.208751 11.306276 4.807032 12.528349 3.744702 13.873600 1.532118 0.000000 12.743290 14.912822 16.999539 6.507710 7.740231 5.159228 9.072499 3.961925 10.315152 2.576617 11.620251 1.544208 14.051151 15.101638 0.000000 3.795967 2.412655 1.479123 10.103139 8.787295 11.364979 7.534610 12.677178 6.216128 13.944381 4.997935 15.253746 2.559445 1.537553 16.518312 0.000000 6.539641 8.815275 10.655851 1.110315 2.179692 2.179543 2.806017 2.807154 4.243723 4.248499 5.249234 5.276552 7.672781 8.885229 6.679392 10.168896 0.000000 6.564239 9.113205 10.537898 1.110287 2.181135 2.180517 2.815471 2.816440 4.258065 4.259771 5.271264 5.293210 7.707597 8.947939 6.696736 10.257856 1.776101 0.000000 5.106267 7.107327 9.479616 2.179404 1.110047 2.805495 2.179054 4.246182 2.795806 5.272300 4.219084 6.679726 6.476873 7.383147 7.806129 8.818479 2.536827 3.095908 0.000000 5.127036 7.464732 9.335479 2.180760 1.109926 2.814661 2.180266 4.259362 2.806841 5.290957 4.234546 6.701388 6.506659 7.448273 7.830883 8.910171 3.095813 2.534858 1.775768 0.000000 7.643903 9.664110 11.996185 2.179506 2.804393 1.110319 4.245093 2.179480 5.261993 2.807461 6.650095 4.249437 8.997359 9.947228 5.270191 11.379739 2.537213 3.095492 2.570641 3.132196 0.000000 7.675020 9.947683 11.900980 2.180652 2.814257 1.110220 4.258241 2.180325 5.283304 2.814198 6.675888 4.258128 9.036299 10.013815 5.281629 11.469280 3.095588 2.533741 3.133560 2.591450 1.775703 0.000000 4.129650 6.437396 8.135276 2.802530 2.178044 4.243061 1.110282 5.269856 2.184400 6.676035 2.787757 7.810465 5.149388 6.415289 9.185223 7.636767 2.568724 3.130965 2.535466 3.094129 4.431355 4.783880 0.000000 4.141116 6.815825 7.954250 2.813743 2.179157 4.257088 1.110169 5.291803 2.185381 6.700512 2.799032 7.840636 5.174092 6.475978 9.216727 7.729290 3.134091 2.591276 3.094063 2.531168 4.784660 4.453237 1.777190 0.000000 9.078537 11.530421 13.125656 2.815941 4.259656 2.180898 5.292496 1.110358 6.698651 2.180318 7.818753 2.814422 10.268386 11.470616 4.253543 12.809580 3.133886 2.593018 4.787237 4.457534 3.095792 2.534737 5.458043 5.184210 0.000000 9.045450 11.280508 13.204435 2.808499 4.247800 2.179811 5.274597 1.110355 6.675442 2.179792 7.789214 2.809138 10.226658 11.405755 4.248302 12.722215 2.574797 3.136944 4.435090 4.788387 2.536637 3.095587 5.143432 5.463656 1.775993 0.000000 2.642897 4.558574 7.009144 4.250264 2.810112 5.274289 2.185816 6.681073 1.107625 7.812324 2.159621 9.193288 4.026607 4.827964 10.364652 6.265457 4.438550 4.792689 2.573260 3.137104 5.143794 5.462885 2.544456 3.102069 7.045946 6.795877 0.000000 2.646294 5.068609 6.781381 4.268096 2.823768 5.299746 2.188297 6.710847 1.107198 7.847790 2.159000 9.232214 4.041589 4.894315 10.407295 6.362655 4.795621 4.466748 3.139649 2.600439 5.466565 5.191798 3.102943 2.540978 6.846868 7.052052 1.778272 0.000000 10.241512 12.468437 14.474855 4.259538 5.290260 2.815449 6.700342 2.181447 7.830702 1.110325 9.196657 2.179721 11.590358 12.586462 2.803400 14.036802 4.788275 4.456170 5.459808 5.181959 3.134527 2.590583 7.038308 6.833240 2.535304 3.096323 7.947467 7.782143 0.000000 10.206111 12.231021 14.540618 4.250490 5.274897 2.809363 6.681193 2.180714 7.804872 1.110394 9.166166 2.179502 11.547711 12.521077 2.801554 13.951082 4.439523 4.790262 5.147120 5.462755 2.576552 3.135429 6.792945 7.043368 3.096206 2.537391 7.720095 7.956840 1.775813 0.000000 2.119344 4.790880 5.358224 5.304200 4.266020 6.710929 2.825495 7.854482 2.188768 9.234658 1.113148 10.422892 2.719802 4.121724 11.779842 5.234438 5.477034 5.199628 4.790315 4.457880 7.048093 6.842117 3.151846 2.608457 7.792385 7.965898 3.093950 2.521217 9.337350 9.477775 0.000000 2.121733 4.248822 5.651644 5.284991 4.254513 6.687270 2.819064 7.824022 2.189970 9.200430 1.113904 10.383274 2.702031 4.048919 11.737766 5.120229 5.157126 5.479872 4.434426 4.794165 6.795374 7.050413 2.588702 3.157758 7.964565 7.731498 2.527498 3.094603 9.474392 9.274440 1.800748 0.000000 11.584587 13.786434 15.765450 5.277810 6.682040 4.249180 7.816104 2.808462 9.188902 2.178224 10.349877 1.109310 12.791931 13.948579 2.182059 15.285018 5.151759 5.466053 6.795517 7.043988 4.438000 4.787154 7.720275 7.952472 3.134880 2.577001 9.270954 9.477266 3.093483 2.533816 10.501578 10.308010 0.000000 11.617836 13.999219 15.707131 5.287266 6.696053 4.254773 7.834695 2.810990 9.212851 2.178511 10.379120 1.109317 12.832641 14.009306 2.182009 15.365397 5.457324 5.178471 7.036744 6.830326 4.784428 4.450814 7.939245 7.769541 2.585497 3.130732 9.462806 9.333028 2.533150 3.093558 10.377506 10.490511 1.774588 0.000000 2.125947 2.732788 3.427074 7.683900 6.527650 9.046867 5.141774 10.244513 4.087749 11.592799 2.686709 12.812817 1.112761 2.182171 14.145822 2.796073 7.604384 7.841353 6.622069 6.881183 9.106586 9.313561 5.037317 5.362863 10.371324 10.177860 4.241751 4.607314 11.809137 11.634313 3.044774 2.450981 12.753674 12.915568 0.000000 2.142285 3.422672 2.776023 7.814784 6.636990 9.173238 5.258801 10.387345 4.171463 11.732579 2.785195 12.965566 1.107627 2.185653 14.295594 2.859028 7.948849 7.774478 6.953653 6.741650 9.396178 9.257749 5.470101 5.185967 10.365660 10.481686 4.663920 4.309068 11.805964 11.902623 2.583512 3.148735 13.035474 12.949672 1.812532 0.000000 2.632722 2.121547 2.697964 8.854895 7.432506 9.986151 6.372018 11.384350 4.914944 12.553359 4.036333 13.934368 2.155578 1.113974 15.119571 2.181647 9.127282 9.011076 7.491264 7.339688 10.020598 9.926168 6.758773 6.575107 11.515069 11.590318 5.011037 4.747666 12.512928 12.575618 4.297749 4.598305 14.096929 14.043010 3.088338 2.482927 0.000000 12.811183 14.837037 17.131917 6.719224 7.851758 5.313249 9.230794 4.282275 10.401682 2.841524 11.745174 2.197985 14.144214 15.132741 1.106576 16.560523 6.834497 7.078172 7.760053 7.985902 5.189576 5.497509 9.304100 9.502741 4.815572 4.470339 10.332844 10.527527 3.163361 2.613052 12.006075 11.830221 2.549162 3.108265 14.214851 14.470945 15.175859 0.000000 12.844696 15.039738 17.080961 6.729271 7.866965 5.320909 9.249417 4.286021 10.426202 2.844703 11.774005 2.198219 14.184295 15.192445 1.106543 16.638401 7.071125 6.859252 7.976958 7.800527 5.494153 5.209200 9.490091 9.351688 4.476569 4.814140 10.509846 10.400586 2.618626 3.165440 11.899675 11.993156 3.108387 2.547137 14.363955 14.396073 15.129040 1.785562 0.000000 13.669821 15.875781 17.890014 7.363498 8.671643 6.099844 9.943718 4.782368 11.242178 3.540442 12.500522 2.205220 14.945468 16.040165 1.105686 17.434254 7.457377 7.477502 8.776181 8.802574 6.259850 6.272422 10.001927 10.036559 4.943932 4.936260 11.322485 11.367052 3.820753 3.817785 12.622165 12.577009 2.529718 2.531812 15.005718 15.163320 16.081808 1.787537 1.787370 0.000000 4.056707 2.694992 2.111951 10.136378 8.896270 11.445632 7.583329 12.699374 6.373127 14.005670 5.072919 15.267569 2.744199 2.160634 16.565993 1.105741 10.081079 10.317199 8.896928 9.152475 11.436976 11.654783 7.523652 7.812423 12.852690 12.647825 6.378473 6.700938 14.184307 13.993257 5.361114 4.951399 15.218612 15.396588 2.517985 3.143613 3.084904 16.591145 16.758540 17.451938 0.000000 4.530043 2.522634 2.191284 10.862361 9.487372 12.054645 8.325835 13.415479 6.931415 14.626515 5.843893 15.977264 3.485276 2.149587 17.194506 1.113384 10.950352 11.082457 9.427710 9.570858 11.998212 12.129591 8.454262 8.599692 13.603104 13.479288 6.855240 7.020195 14.695619 14.574678 6.177210 5.993663 16.024563 16.136596 3.743338 3.885504 2.552532 17.187591 17.296150 18.138044 1.782564 0.000000 2.216965 0.994427 4.442521 7.845586 6.408308 8.891739 5.492892 10.305000 4.038600 11.416087 3.474715 12.810811 2.468265 1.986825 13.953501 3.252903 7.950085 8.274016 6.150220 6.555196 8.698419 9.006712 5.654642 6.078441 10.642979 10.377519 3.624819 4.247390 11.512789 11.261042 4.307683 3.695872 12.862861 13.085473 2.795897 3.503450 2.445925 13.864617 14.076289 14.925409 3.501636 3.484321 0.000000 5.251972 4.509639 1.023369 11.301787 10.104695 12.660551 8.730404 13.879859 7.576518 15.227607 6.195387 16.460441 3.843411 3.376878 17.794134 2.116851 11.362146 11.276847 10.314257 10.208499 12.819213 12.752563 8.822191 8.686667 13.868429 13.921770 7.857571 7.687667 15.311560 15.354442 6.079181 6.298763 16.489869 16.452338 3.997521 3.520310 3.705055 17.938267 17.906423 18.661040 2.357073 2.672865 5.278616 0.000000 4.702701 4.095492 1.025042 10.835908 9.542175 12.097562 8.295762 13.396662 7.018799 14.666090 5.823155 15.966655 3.561299 2.826874 17.233893 2.113530 11.054010 10.810747 9.761735 9.474564 12.262132 12.053346 8.592066 8.250871 13.385366 13.566489 7.319507 6.899917 14.637019 14.796872 5.702155 6.214539 16.103388 15.958915 4.163639 3.201799 2.626075 17.381987 17.250593 18.145108 2.994609 2.502169 4.768843 1.695155 0.000000 2.9260901 0.0729451 0.0719591 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= 199 199 199 199 199 MxSgAt= 45 MxSgA2= 45. 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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 45 45 45 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= 11935 NPrTT= 58393 LenC2= 8594 LenP2D= 26730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.28D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 198 198 199 199 199 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -716.527258554590 -716.663839812298 -0.136581257708 -716.970144525966 -0.306304713668 -716.974791388716 -0.004646862749 -716.979390676852 -0.004599288137 -716.979477318087 -0.000086641235 -716.979481567872 -0.000004249785 -716.979578775087 -0.000097207216 -716.979578859648 -0.000000084560 -716.979578900972 -0.000000041324 -716.979578921421 -0.000000020449 -716.979578922341 -0.000000000920 -716.979578922370 -0.000000000028 -716.979578922366 0.000000000003 -716.979578922 14 7.142569447458e+02 -3.773612023817e+03 1.290728906692e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340140. IVT= 164264 IEndB= 164264 NGot= 4160749568 MDV= 3875661049 LenX= 3875661049 LenY= 3875613084 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.71380501e-01 5.75170466e-01 3.35739446e-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 37 38 39 40 41 42 43 44 45 8 8 7 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 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000764157 -0.028949333 0.019092597 -0.019256693 -0.018665864 -0.014751668 0.001880547 0.014163746 0.004517799 0.003090188 -0.004141917 0.002130051 0.002281776 0.006991625 -0.005766565 -0.003824485 0.004421857 -0.002088814 -0.004026519 -0.007088212 0.005814198 -0.003381369 -0.008027887 0.005157234 -0.004465077 0.000565361 -0.000300861 -0.000546743 0.009641832 -0.006337092 0.018391777 -0.000910339 -0.000968510 0.000814410 -0.005025157 0.003101839 -0.017450836 0.012673340 0.001393663 0.003204376 0.010891072 -0.000849417 0.006651557 0.001940551 -0.000971461 -0.000791667 -0.011043044 -0.005748980 -0.000660590 0.001351262 -0.008128341 -0.000048607 0.007930799 0.002043915 -0.000368553 -0.007898234 -0.001780843 -0.000443712 -0.000987199 0.007804959 0.000447488 -0.007837776 -0.002217611 0.000434655 -0.001538175 0.008119547 0.000716059 0.000929674 -0.007987744 0.000854966 0.007968289 0.001664646 0.000001352 0.007712392 0.002064692 0.000763937 0.001365205 -0.007994923 -0.000559793 -0.006029587 -0.003508099 -0.000085755 0.001107388 0.006834759 -0.000400023 -0.001183423 0.007737405 0.000620907 -0.007670855 -0.002120797 0.000854790 0.011962780 0.001998780 0.000844396 0.002936175 -0.012081669 -0.000813392 0.001647145 -0.007918051 -0.001998039 0.007755176 0.001495664 -0.004992177 0.001921787 -0.010608854 -0.004524046 0.010662148 0.001121014 0.001619758 0.007849634 0.012946405 0.001366576 -0.007135700 -0.001683953 0.000399893 -0.001117424 0.007280357 0.008113480 0.001877974 -0.000530418 0.003082390 -0.000176280 -0.006446957 -0.003313441 -0.015367771 0.002356788 0.015409536 -0.007084447 0.001251668 -0.006053768 0.008451286 -0.006200991 0.005396314 0.003160123 0.011064638 0.028949333 0.007181437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -716.995085302920 -716.995128975190 -0.000043672271 -716.995128490154 0.000000485036 -716.995291327418 -0.000162837264 -716.995291431324 -0.000000103906 -716.995291457816 -0.000000026492 -716.995291482835 -0.000000025018 -716.995291483252 -0.000000000417 -716.995291483305 -0.000000000053 -716.995291483296 0.000000000009 -716.995291483 10 7.131772715238e+02 -3.744865662099e+03 1.277120719112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340140. IVT= 164264 IEndB= 164264 NGot= 4160749568 MDV= 3875661049 LenX= 3875661049 LenY= 3875613084 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 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 -18.760658 -18.738764 -13.973712 -9.938997 -9.938111 -9.931435 -9.915980 -9.891494 -9.889716 -9.886949 -9.885226 -9.885199 -9.883957 -9.883264 -9.882678 -9.876977 -0.932768 -0.903796 -0.796769 -0.731223 -0.717184 -0.695420 -0.675292 -0.654171 -0.621452 -0.592880 -0.565184 -0.533607 -0.520407 -0.513977 -0.508736 -0.506044 -0.452435 -0.438788 -0.433666 -0.430575 -0.421807 -0.408278 -0.396314 -0.381121 -0.377124 -0.373956 -0.368806 -0.359020 -0.351642 -0.347568 -0.340296 -0.328976 -0.321164 -0.313924 -0.308937 -0.299214 -0.294742 -0.291245 -0.282683 -0.278572 -0.274872 -0.272224 -0.269694 -0.269217 -0.264543 -0.253263 -0.205472 -0.202398 -0.175455 0.037848 0.069960 0.084464 0.085202 0.089534 0.092595 0.095453 0.110076 0.112560 0.117372 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1.173390 1.174860 1.180283 1.184995 1.192043 1.209702 1.228714 1.267160 1.306822 1.318124 1.377705 1.384876 1.458112 1.551198 1.704115 1.766659 22.472013 22.496668 22.532983 22.566050 22.589835 22.602501 22.622329 22.634009 22.651199 22.668257 22.680741 22.689765 22.694555 31.454036 41.525903 41.543361 29.118166 29.118675 22.050527 15.959253 15.959296 15.958071 15.959112 15.958375 15.957146 15.958138 15.958908 15.958152 15.958169 15.958182 15.958219 15.957733 2.409217 2.581931 1.804572 1.330467 1.356804 1.427589 1.580288 1.499911 1.493837 1.547823 1.556168 1.470001 1.358705 1.330842 1.265491 1.235430 1.393304 1.291575 0.916558 1.515694 0.891838 1.009034 1.025630 1.162147 1.036783 1.198621 1.333230 1.124162 1.380710 1.143479 1.110106 1.511327 1.230053 1.101287 1.260749 1.309538 1.409477 1.124188 1.189671 1.068966 1.173926 1.036302 1.976448 1.014388 2.042154 1.611075 2.140265 2.195230 1.665520 1.709813 1.417542 1.112444 0.908929 1.095562 1.033541 1.208771 1.294508 1.248742 1.307688 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2.681681 2.586962 2.654571 2.591460 2.601701 2.733629 2.900231 2.808666 2.872604 2.821896 2.866411 3.072988 2.816221 2.848642 4.858479 5.074940 57.410395 57.415624 57.413685 57.411325 57.405478 57.406018 57.397791 57.387248 57.392161 57.382971 57.376110 57.375450 57.371077 80.074194 105.849631 105.845999 7.131772715238D+02 PT1852.800S Sat Jun 3 20:49:13 2017 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 44 45 O O N 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 H H H H H H H H H H H H H -0.274135 -0.448309 -0.547613 -0.397803 -0.395426 -0.395428 -0.390669 -0.389779 -0.413817 -0.362103 -0.268913 -0.371361 -0.259402 -0.083021 -0.703680 -0.463136 0.200463 0.198275 0.203597 0.202878 0.201415 0.195680 0.200093 0.197015 0.195882 0.200161 0.212021 0.213069 0.193218 0.196463 0.188479 0.186550 0.201775 0.200651 0.195747 0.212225 0.194060 0.211863 0.211481 0.217140 0.230473 0.218560 0.357878 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76066 -18.73876 -13.97371 -9.93900 -9.93811 -9.93144 -9.91598 -9.89149 -9.88972 -9.88695 -9.88523 -9.88520 -9.88396 -9.88326 -9.88268 -9.87698 -0.93277 -0.90380 -0.79677 -0.73122 -0.71718 -0.69542 -0.67529 -0.65417 -0.62145 -0.59288 -0.56518 -0.53361 -0.52041 -0.51398 -0.50874 -0.50604 -0.45243 -0.43879 -0.43367 -0.43057 -0.42181 -0.40828 -0.39631 -0.38112 -0.37712 -0.37396 -0.36881 -0.35902 -0.35164 -0.34757 -0.34030 -0.32898 -0.32116 -0.31392 -0.30894 -0.29921 -0.29474 -0.29125 -0.28268 -0.27857 -0.27487 -0.27222 -0.26969 -0.26922 -0.26454 -0.25326 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85942 0.93949 0.92039 0.94202 1.19587 1.27580 0.17242 0.42228 0.44613 1.13235 0.85948 0.94358 0.92193 1.07589 1.05648 1.30528 0.30789 0.35186 0.51390 1.15929 0.83127 0.82905 0.76705 1.12739 1.00955 0.94223 0.45986 0.30623 0.16593 1.17431 0.81421 0.72346 0.61918 0.85924 0.89026 0.90167 0.04945 0.16625 0.18537 1.17431 0.81422 0.72378 0.61891 0.85742 0.89090 0.90314 0.04586 0.16371 0.18758 1.17431 0.81421 0.72365 0.61851 0.85897 0.89029 0.90177 0.04856 0.16491 0.18596 1.17430 0.81424 0.72285 0.62030 0.85665 0.89218 0.90377 0.05972 0.16065 0.17319 1.17431 0.81422 0.72388 0.61776 0.85954 0.89004 0.90137 0.04725 0.16336 0.18120 1.17428 0.81421 0.72496 0.61458 0.85391 0.89760 0.91444 0.05381 0.16081 0.18980 1.17432 0.81423 0.72490 0.61177 0.85857 0.88954 0.90099 0.03972 0.16016 0.17883 1.17444 0.81415 0.74484 0.60634 0.77335 0.88517 0.91652 0.02000 0.14351 0.17347 1.17431 0.81428 0.72451 0.60695 0.85304 0.89200 0.90351 0.04924 0.15982 0.17904 1.17442 0.81414 0.74818 0.59352 0.74218 0.91890 0.92445 0.00817 0.16789 0.17220 1.17446 0.81404 0.74669 0.53016 0.89344 0.72883 0.91741 0.05884 0.03112 0.14978 1.17427 0.81436 0.72498 0.68416 0.88506 0.90304 0.91029 0.17109 0.20723 0.22189 1.17434 0.81427 0.73317 0.62056 0.87985 0.82918 0.91597 0.15196 0.10485 0.20224 0.51378 0.29392 0.51382 0.29261 0.51368 0.29169 0.51375 0.28998 0.51371 0.29425 0.51378 0.29311 0.51352 0.29668 0.51356 0.29452 0.51368 0.29649 0.51365 0.29731 0.51221 0.28134 0.51202 0.27561 0.51354 0.29839 0.51351 0.29889 0.51512 0.29692 0.51496 0.29994 0.51419 0.29114 0.51420 0.29104 0.51267 0.29963 0.51106 0.26588 0.51507 0.29376 0.51092 0.27935 0.51095 0.27931 0.51141 0.27358 0.51451 0.27305 0.51306 0.26076 0.47861 0.16605 0.50274 0.21344 0.50236 0.23199 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 44 45 O O N 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 H H H H H H H H H H H H H -0.306190 -0.468647 -0.597854 -0.383385 -0.379823 -0.381143 -0.377856 -0.372927 -0.398394 -0.353043 -0.251793 -0.356717 -0.264051 -0.044750 -0.696367 -0.426382 0.192297 0.193574 0.194625 0.196272 0.192038 0.193118 0.189797 0.191916 0.189832 0.189037 0.206448 0.212368 0.188064 0.187601 0.187965 0.185103 0.194662 0.194768 0.187698 0.223062 0.191176 0.209727 0.209744 0.215006 0.212439 0.226185 0.355334 0.283815 0.265650 0.00000 1.59125247e-01 8.86550881e-01 -3.70667681e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4045 2.2534 -0.0942 2.2913 -95.1890 -107.1325 -100.4043 -14.5329 -2.5342 0.0815 5.7196 -6.2239 0.5043 -14.5329 -2.5342 0.0815 -240.3349 -1.1846 -2.9983 11.5716 110.1160 23.5863 -31.1490 1.2304 -0.2058 8.8519 -17043.6666 -481.2048 -228.1670 -711.8217 -248.6580 1.9059 17.6772 4.4091 14.0680 -3389.9823 -3034.7704 -124.5796 -3.1431 -5.6059 -4.4866 0 -716.9952915 4.972E-9 2.913E-5 4.2523673,-4.6273265,0.3749592,-10.8048904,-1.8841296,0.0606043 C01 [X(C13H29N1O2)] 0.1591252 0.8865509 -0.0370668 @ 0.000020041 -0.000085254 0.000046822 0.000027688 -0.000104853 -0.000068923 -0.000027100 -0.000022153 0.000009448 -0.000008298 -0.000012328 0.000009847 -0.000007897 0.000018659 -0.000007544 0.000002864 0.000007148 -0.000008808 0.000005492 -0.000020286 0.000014539 0.000023850 -0.000023496 0.000013540 0.000018294 0.000006862 0.000005196 -0.000026885 0.000017344 -0.000014839 0.000032256 0.000084317 -0.000024512 0.000021772 -0.000014260 0.000009998 -0.000088467 -0.000009670 -0.000092215 -0.000027769 0.000192128 0.000087029 -0.000013494 0.000013429 -0.000010652 0.000020157 -0.000050624 0.000015406 0.000001331 -0.000001155 0.000000373 0.000000627 -0.000001402 0.000000148 -0.000000604 0.000002229 0.000004788 0.000002857 -0.000008449 -0.000008093 -0.000002087 0.000007192 0.000004515 -0.000000374 -0.000004933 -0.000008320 -0.000002775 0.000001950 -0.000000043 0.000000036 0.000000500 -0.000001635 -0.000003391 0.000000444 -0.000001846 -0.000003974 0.000003263 -0.000000364 -0.000006291 0.000004951 0.000000647 -0.000002482 -0.000004115 -0.000010059 0.000006365 -0.000008831 -0.000005679 0.000000072 0.000004546 0.000004780 -0.000011060 -0.000015063 0.000002089 0.000002453 -0.000012552 0.000018260 -0.000001490 -0.000000216 0.000002657 -0.000006725 -0.000001742 -0.000007543 0.000015234 -0.000010800 0.000025960 0.000004079 0.000005720 0.000020559 0.000003901 0.000002392 -0.000019479 0.000003675 0.000004158 -0.000001379 0.000000830 -0.000006571 -0.000007265 -0.000004171 -0.000004701 0.000001022 -0.000017278 0.000025197 0.000007304 0.000025736 0.000009449 0.000001167 -0.000018290 0.000005846 0.000004441 0.000029093 -0.000000167 0.000009045 0.000012202 0.000005897 -0.000020378 202.1445999999999 AuxInfo=1/0/N:15,12,10,8,6,4,5,7,9,11,16,13,14,3,2,1/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s12;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000068805 EM64L-G09RevD.01 3-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C13H29NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:15,12,10,8,6,4,5,7,9,11,16,13,14,3,2,1/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s12;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7132.inp" -scrdir="/scratch/" chk=000068805-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 000068805 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 16 16 14 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 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000193 0.000035 0.093376 0.025587 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.362536e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1037.5724033805 218 500 218 65 65 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 45 45 45 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 0 0 202.1445999999999 AuxInfo=1/0/N:15,12,10,8,6,4,5,7,9,11,16,13,14,3,2,1/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s12;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.761056 0.000000 4.382808 3.731096 0.000000 6.361074 8.735893 10.535911 0.000000 5.004473 7.319293 9.284577 1.545119 0.000000 7.585194 9.830181 11.852055 1.545415 2.581149 0.000000 3.824957 6.314233 7.963430 2.581513 1.545432 3.964291 0.000000 8.924252 11.226011 13.115149 2.583136 3.965092 1.545376 5.164562 0.000000 2.429401 4.875046 6.738314 3.960492 2.575381 5.156418 1.546006 6.505592 0.000000 10.167262 12.367813 14.427279 3.966263 5.163714 2.582633 6.510842 1.545529 7.738808 0.000000 1.468737 4.093229 5.427838 5.139715 3.939582 6.484738 2.558337 7.722551 1.531345 9.051837 0.000000 11.496307 13.748261 15.696769 5.166577 6.511728 3.966536 7.747884 2.583481 9.072237 1.545831 10.305636 0.000000 1.474886 2.456309 3.053457 7.590566 6.329725 8.901027 5.010939 10.172267 3.778637 11.477989 2.456470 12.754499 0.000000 2.392374 1.469890 2.479435 8.747644 7.374055 9.949796 6.208752 11.306276 4.807032 12.528349 3.744701 13.873600 1.532118 0.000000 12.743290 14.912823 16.999539 6.507709 7.740232 5.159228 9.072499 3.961925 10.315152 2.576617 11.620251 1.544207 14.051151 15.101638 0.000000 3.795967 2.412655 1.479123 10.103139 8.787295 11.364978 7.534610 12.677178 6.216128 13.944381 4.997934 15.253746 2.559444 1.537553 16.518311 0.000000 6.539641 8.815275 10.655850 1.110315 2.179692 2.179543 2.806017 2.807155 4.243723 4.248499 5.249234 5.276552 7.672781 8.885229 6.679392 10.168895 0.000000 6.564240 9.113206 10.537898 1.110287 2.181136 2.180517 2.815471 2.816441 4.258065 4.259771 5.271264 5.293210 7.707597 8.947939 6.696736 10.257856 1.776102 0.000000 5.106267 7.107327 9.479616 2.179405 1.110047 2.805495 2.179054 4.246182 2.795806 5.272300 4.219084 6.679726 6.476873 7.383147 7.806129 8.818478 2.536828 3.095909 0.000000 5.127037 7.464732 9.335479 2.180760 1.109925 2.814661 2.180265 4.259362 2.806841 5.290956 4.234546 6.701388 6.506659 7.448273 7.830883 8.910171 3.095813 2.534858 1.775768 0.000000 7.643904 9.664111 11.996185 2.179507 2.804394 1.110319 4.245093 2.179480 5.261993 2.807461 6.650096 4.249437 8.997360 9.947228 5.270191 11.379739 2.537213 3.095492 2.570641 3.132196 0.000000 7.675020 9.947683 11.900979 2.180651 2.814257 1.110220 4.258240 2.180325 5.283303 2.814198 6.675887 4.258129 9.036299 10.013815 5.281629 11.469279 3.095588 2.533740 3.133559 2.591449 1.775703 0.000000 4.129650 6.437396 8.135276 2.802531 2.178045 4.243061 1.110282 5.269857 2.184400 6.676035 2.787757 7.810465 5.149388 6.415288 9.185224 7.636766 2.568724 3.130966 2.535466 3.094128 4.431356 4.783880 0.000000 4.141116 6.815825 7.954249 2.813743 2.179156 4.257088 1.110169 5.291803 2.185380 6.700512 2.799032 7.840636 5.174091 6.475978 9.216727 7.729289 3.134091 2.591277 3.094063 2.531168 4.784660 4.453237 1.777189 0.000000 9.078537 11.530421 13.125656 2.815940 4.259656 2.180898 5.292496 1.110358 6.698651 2.180318 7.818754 2.814422 10.268387 11.470616 4.253543 12.809579 3.133887 2.593017 4.787238 4.457534 3.095792 2.534737 5.458043 5.184210 0.000000 9.045450 11.280508 13.204434 2.808498 4.247800 2.179811 5.274596 1.110354 6.675441 2.179792 7.789214 2.809138 10.226657 11.405755 4.248302 12.722214 2.574796 3.136944 4.435090 4.788386 2.536637 3.095586 5.143432 5.463655 1.775993 0.000000 2.642898 4.558574 7.009145 4.250264 2.810111 5.274288 2.185816 6.681073 1.107625 7.812323 2.159622 9.193288 4.026608 4.827965 10.364651 6.265457 4.438550 4.792690 2.573260 3.137104 5.143794 5.462884 2.544456 3.102069 7.045945 6.795876 0.000000 2.646294 5.068609 6.781380 4.268097 2.823768 5.299746 2.188298 6.710847 1.107198 7.847790 2.159000 9.232214 4.041589 4.894315 10.407295 6.362655 4.795621 4.466748 3.139649 2.600440 5.466565 5.191798 3.102943 2.540978 6.846868 7.052052 1.778273 0.000000 10.241512 12.468437 14.474854 4.259537 5.290259 2.815449 6.700341 2.181446 7.830701 1.110325 9.196657 2.179721 11.590358 12.586462 2.803400 14.036801 4.788274 4.456170 5.459808 5.181959 3.134527 2.590583 7.038307 6.833240 2.535303 3.096322 7.947466 7.782143 0.000000 10.206112 12.231021 14.540618 4.250489 5.274897 2.809363 6.681192 2.180714 7.804872 1.110393 9.166166 2.179502 11.547711 12.521077 2.801554 13.951082 4.439523 4.790262 5.147120 5.462754 2.576551 3.135428 6.792945 7.043368 3.096205 2.537391 7.720095 7.956840 1.775812 0.000000 2.119345 4.790880 5.358224 5.304200 4.266019 6.710928 2.825496 7.854483 2.188768 9.234658 1.113149 10.422892 2.719802 4.121723 11.779842 5.234438 5.477034 5.199629 4.790316 4.457880 7.048093 6.842116 3.151846 2.608457 7.792385 7.965898 3.093951 2.521217 9.337350 9.477775 0.000000 2.121733 4.248823 5.651644 5.284991 4.254512 6.687270 2.819064 7.824022 2.189970 9.200429 1.113905 10.383274 2.702031 4.048919 11.737766 5.120229 5.157125 5.479872 4.434426 4.794164 6.795374 7.050412 2.588702 3.157757 7.964565 7.731497 2.527498 3.094603 9.474391 9.274440 1.800748 0.000000 11.584588 13.786435 15.765450 5.277809 6.682040 4.249180 7.816104 2.808462 9.188902 2.178224 10.349877 1.109311 12.791931 13.948579 2.182059 15.285017 5.151759 5.466053 6.795517 7.043988 4.438000 4.787155 7.720275 7.952472 3.134880 2.577001 9.270954 9.477266 3.093483 2.533816 10.501578 10.308009 0.000000 11.617836 13.999219 15.707131 5.287265 6.696053 4.254773 7.834694 2.810990 9.212850 2.178511 10.379120 1.109317 12.832641 14.009305 2.182010 15.365397 5.457324 5.178471 7.036744 6.830326 4.784427 4.450814 7.939245 7.769541 2.585497 3.130732 9.462805 9.333028 2.533150 3.093557 10.377505 10.490511 1.774588 0.000000 2.125947 2.732789 3.427073 7.683901 6.527650 9.046867 5.141774 10.244513 4.087749 11.592799 2.686709 12.812817 1.112761 2.182172 14.145822 2.796073 7.604384 7.841353 6.622069 6.881183 9.106586 9.313561 5.037316 5.362863 10.371324 10.177860 4.241752 4.607315 11.809137 11.634313 3.044774 2.450981 12.753674 12.915568 0.000000 2.142284 3.422673 2.776023 7.814785 6.636989 9.173238 5.258801 10.387345 4.171463 11.732579 2.785194 12.965566 1.107627 2.185653 14.295594 2.859028 7.948849 7.774478 6.953652 6.741650 9.396178 9.257748 5.470101 5.185966 10.365660 10.481685 4.663921 4.309068 11.805963 11.902622 2.583512 3.148735 13.035474 12.949672 1.812532 0.000000 2.632721 2.121547 2.697964 8.854895 7.432505 9.986151 6.372018 11.384350 4.914944 12.553359 4.036332 13.934368 2.155578 1.113974 15.119570 2.181647 9.127281 9.011076 7.491263 7.339688 10.020598 9.926167 6.758773 6.575107 11.515068 11.590317 5.011038 4.747665 12.512928 12.575617 4.297749 4.598304 14.096928 14.043009 3.088338 2.482927 0.000000 12.811184 14.837038 17.131916 6.719224 7.851759 5.313249 9.230793 4.282275 10.401682 2.841524 11.745175 2.197985 14.144214 15.132742 1.106576 16.560523 6.834497 7.078172 7.760053 7.985902 5.189576 5.497510 9.304100 9.502741 4.815572 4.470339 10.332844 10.527527 3.163361 2.613053 12.006075 11.830221 2.549163 3.108265 14.214851 14.470945 15.175859 0.000000 12.844696 15.039739 17.080961 6.729271 7.866966 5.320909 9.249417 4.286021 10.426202 2.844703 11.774005 2.198219 14.184296 15.192445 1.106542 16.638401 7.071126 6.859252 7.976958 7.800528 5.494153 5.209201 9.490091 9.351688 4.476569 4.814140 10.509846 10.400587 2.618627 3.165440 11.899676 11.993156 3.108387 2.547137 14.363955 14.396073 15.129040 1.785561 0.000000 13.669820 15.875781 17.890013 7.363497 8.671643 6.099844 9.943717 4.782367 11.242178 3.540441 12.500522 2.205220 14.945468 16.040164 1.105685 17.434254 7.457377 7.477501 8.776180 8.802573 6.259849 6.272422 10.001926 10.036559 4.943931 4.936260 11.322484 11.367052 3.820753 3.817784 12.622164 12.577009 2.529718 2.531811 15.005717 15.163320 16.081807 1.787536 1.787369 0.000000 4.056707 2.694992 2.111951 10.136379 8.896269 11.445632 7.583329 12.699375 6.373127 14.005670 5.072919 15.267569 2.744199 2.160634 16.565993 1.105741 10.081079 10.317199 8.896928 9.152475 11.436976 11.654782 7.523652 7.812423 12.852690 12.647825 6.378474 6.700938 14.184306 13.993256 5.361114 4.951399 15.218612 15.396588 2.517985 3.143613 3.084903 16.591145 16.758540 17.451937 0.000000 4.530042 2.522634 2.191283 10.862362 9.487372 12.054645 8.325836 13.415480 6.931416 14.626515 5.843893 15.977265 3.485276 2.149587 17.194506 1.113385 10.950352 11.082458 9.427710 9.570858 11.998213 12.129591 8.454262 8.599692 13.603104 13.479288 6.855241 7.020195 14.695619 14.574678 6.177210 5.993664 16.024563 16.136596 3.743339 3.885504 2.552532 17.187591 17.296151 18.138044 1.782563 0.000000 2.216964 0.994428 4.442520 7.845586 6.408308 8.891739 5.492893 10.305000 4.038601 11.416087 3.474714 12.810811 2.468264 1.986825 13.953501 3.252902 7.950085 8.274016 6.150220 6.555196 8.698420 9.006711 5.654642 6.078440 10.642980 10.377519 3.624819 4.247390 11.512789 11.261042 4.307683 3.695872 12.862861 13.085473 2.795897 3.503450 2.445924 13.864617 14.076289 14.925408 3.501635 3.484321 0.000000 5.251972 4.509638 1.023369 11.301787 10.104694 12.660551 8.730404 13.879859 7.576518 15.227607 6.195387 16.460441 3.843411 3.376878 17.794134 2.116851 11.362146 11.276847 10.314257 10.208499 12.819213 12.752562 8.822191 8.686667 13.868429 13.921769 7.857572 7.687667 15.311559 15.354442 6.079181 6.298763 16.489869 16.452337 3.997521 3.520311 3.705055 17.938267 17.906423 18.661039 2.357073 2.672865 5.278616 0.000000 4.702700 4.095492 1.025042 10.835908 9.542174 12.097562 8.295762 13.396661 7.018798 14.666090 5.823154 15.966655 3.561299 2.826874 17.233892 2.113530 11.054009 10.810747 9.761735 9.474564 12.262132 12.053345 8.592065 8.250870 13.385365 13.566488 7.319507 6.899916 14.637018 14.796871 5.702155 6.214538 16.103387 15.958914 4.163639 3.201799 2.626075 17.381987 17.250593 18.145107 2.994609 2.502169 4.768843 1.695156 0.000000 C13H29NO2 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 0 0 202.1445999999999 AuxInfo=1/0/N:15,12,10,8,6,4,5,7,9,11,16,13,14,3,2,1/rA:45OONCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6;s7;s8;s1s9;s10;s1;s2s13;s12;s3s14;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s15;s15;s15;s16;s16;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.9260905 0.0729451 0.0719591 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= 11935 NPrTT= 58393 LenC2= 8594 LenP2D= 26730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.28D-03 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 195 196 196 196 197 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -716.574755279266 -716.697322174662 -0.122566895397 -716.984030057301 -0.286707882639 -716.989576865091 -0.005546807790 -716.994953661159 -0.005376796068 -716.995087517161 -0.000133856002 -716.995091940944 -0.000004423782 -716.995301661893 -0.000209720950 -716.995301696990 -0.000000035096 -716.995301836690 -0.000000139700 -716.995301857896 -0.000000021206 -716.995301860071 -0.000000002175 -716.995301860160 -0.000000000089 -716.995301860183 -0.000000000023 -716.995301860 14 7.131773020418e+02 -3.744865729723e+03 1.277120722441e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340076. IVT= 164200 IEndB= 164200 NGot= 939524096 MDV= 654435641 LenX= 654435641 LenY= 654387676 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= 23871 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= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 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= 939523424 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290189003. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 9.95D-15 1.00D-09 XBig12= 1.31D+02 2.66D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 9.95D-15 1.00D-09 XBig12= 8.66D+00 4.25D-01. 135 vectors produced by pass 2 Test12= 9.95D-15 1.00D-09 XBig12= 1.84D-02 9.90D-03. 133 vectors produced by pass 3 Test12= 9.95D-15 1.00D-09 XBig12= 4.55D-06 2.20D-04. 50 vectors produced by pass 4 Test12= 9.95D-15 1.00D-09 XBig12= 1.95D-10 1.68D-06. 3 vectors produced by pass 5 Test12= 9.95D-15 1.00D-09 XBig12= 1.16D-14 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 591 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.137 -3.893 136.990 -0.102 0.582 128.504 238.768 -2.765 229.862 -0.607 -2.846 222.092 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2136.200S Sat Jun 3 21:02:11 2017 -18.76066 -18.73877 -13.97371 -9.93900 -9.93811 -9.93144 -9.91597 -9.89149 -9.88972 -9.88695 -9.88523 -9.88520 -9.88396 -9.88326 -9.88268 -9.87698 -0.93277 -0.90380 -0.79677 -0.73122 -0.71718 -0.69542 -0.67529 -0.65417 -0.62145 -0.59288 -0.56518 -0.53361 -0.52041 -0.51398 -0.50874 -0.50605 -0.45243 -0.43879 -0.43367 -0.43058 -0.42181 -0.40828 -0.39631 -0.38112 -0.37712 -0.37396 -0.36881 -0.35902 -0.35164 -0.34757 -0.34030 -0.32897 -0.32116 -0.31392 -0.30894 -0.29922 -0.29474 -0.29125 -0.28268 -0.27857 -0.27487 -0.27222 -0.26970 -0.26922 -0.26454 -0.25326 -0.20548 -0.20240 -0.17545 0.03785 0.06996 0.08446 0.08520 0.08953 0.09259 0.09545 0.11007 0.11256 0.11737 0.12212 0.13156 0.13304 0.13757 0.14390 0.14845 0.14905 0.15403 0.15745 0.15851 0.16329 0.16986 0.17190 0.17784 0.18020 0.18141 0.18324 0.18877 0.19438 0.19670 0.19695 0.19932 0.20152 0.20866 0.21890 0.22333 0.22912 0.23678 0.23788 0.24120 0.24667 0.25178 0.26166 0.26804 0.27708 0.28128 0.28470 0.30228 0.30533 0.30750 0.30990 0.31366 0.31458 0.32642 0.33419 0.33843 0.34636 0.35229 0.36798 0.37144 0.38164 0.38375 0.38457 0.39330 0.40933 0.41320 0.42586 0.44005 0.45253 0.46540 0.47174 0.47816 0.48390 0.50182 0.50474 0.51164 0.51622 0.51734 0.54391 0.54800 0.55420 0.56747 0.59846 0.61380 0.64448 0.72816 0.75203 0.76351 0.80019 0.83635 0.85879 0.86842 0.88327 0.89629 0.90157 0.91990 0.94130 0.94204 0.94839 0.96305 0.96905 0.97704 0.97947 0.98375 0.99136 1.00081 1.01542 1.01954 1.02196 1.02556 1.06623 1.08591 1.08934 1.09361 1.11686 1.12358 1.12788 1.13566 1.14391 1.16161 1.16863 1.17339 1.17486 1.18028 1.18500 1.19204 1.20970 1.22871 1.26716 1.30682 1.31812 1.37770 1.38487 1.45811 1.55119 1.70412 1.76665 22.47201 22.49667 22.53298 22.56605 22.58984 22.60250 22.62233 22.63401 22.65120 22.66826 22.68074 22.68977 22.69456 31.45404 41.52590 41.54336 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 44 45 O O N 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 H H H H H H H H H H H H H -0.306158 -0.468661 -0.597895 -0.383422 -0.379860 -0.381175 -0.377915 -0.372958 -0.398367 -0.353087 -0.251944 -0.356708 -0.264088 -0.044568 -0.696415 -0.426381 0.192316 0.193590 0.194643 0.196292 0.192052 0.193136 0.189819 0.191937 0.189846 0.189054 0.206467 0.212375 0.188081 0.187619 0.188002 0.185139 0.194669 0.194775 0.187687 0.223059 0.191119 0.209741 0.209758 0.215015 0.212430 0.226174 0.355330 0.283827 0.265651 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N C C C C C C C C C C C C C -0.306158 -0.113330 -0.048418 0.002483 0.011075 0.004013 0.003841 0.005942 0.020476 0.022613 0.121197 0.032735 0.146659 0.146551 -0.061901 0.012223 0.00000 -1.55511066e-01 -8.87144040e-01 3.91797842e-02 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