Gaussian 09 GINC-KIMIK2026 CBGUSER 000202432 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 202.1445999999999 0 1 AuxInfo=1/0/N:10,11,12,13,15,16,8,7,14,5,6,9,4,3,1,2/E:(1,2,3,4)(5,6)(10,11)/CRV:12.3,16.1/rA:43OO1NCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s4;s5;s5;s6;s6;s3s8;s3;s3;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25384.inp" -scrdir="/scratch/" chk=000202432.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000202432 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 9 37 9 14 15 16 5 6 7 9 10 11 17 12 13 18 8 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 41 42 43 1.3816 0.9934 1.2109 1.5016 1.4936 1.4942 1.5685 1.5671 1.5483 1.5356 1.5342 1.5297 1.1251 1.5346 1.5318 1.1211 1.5297 1.1096 1.1132 1.5388 1.1073 1.1155 1.0964 1.0965 1.0955 1.0949 1.0961 1.1033 1.0962 1.0964 1.0957 1.0953 1.1006 1.0952 1.1101 1.112 1.0995 1.1017 1.1018 1.1018 1.1019 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 14 14 15 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 12 12 13 4 4 4 8 8 19 7 7 7 14 14 21 1 1 2 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 3 3 3 8 8 35 3 3 3 38 38 39 3 3 3 41 41 42 1 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 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 37 15 16 16 6 7 9 7 9 9 10 11 17 11 17 17 12 13 18 13 18 18 8 19 20 19 20 20 14 21 22 21 22 22 2 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 8 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 112.2401 111.1145 110.4303 110.0263 112.006 113.3884 104.8519 110.8421 106.6252 108.6722 111.4811 113.5823 106.542 109.9992 107.3357 107.5742 111.3742 113.0069 106.3668 109.5056 108.1239 108.2598 115.4531 108.7902 108.5506 109.6837 109.063 104.7571 110.8957 110.6346 110.4539 110.1868 109.0801 105.4432 117.7571 112.7714 129.4714 110.7803 111.951 112.0948 107.0731 106.8594 107.8074 112.2748 110.8275 111.7094 107.2788 107.4327 107.0512 112.0366 112.0003 110.892 107.3818 106.9387 107.3178 111.1556 111.9723 112.2198 107.024 107.1846 106.9825 108.7853 113.1969 108.6073 110.4703 109.2676 106.4229 114.9613 108.8466 109.0929 108.3468 108.2604 107.0497 108.9279 108.9574 115.0537 106.8465 108.5226 108.227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 4 4 4 13 13 13 18 18 18 4 4 4 12 12 12 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 14 14 14 14 14 14 15 15 15 15 15 15 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 2 4 8 35 36 8 35 36 38 39 40 38 39 40 41 42 43 41 42 43 10 11 17 10 11 17 10 11 17 12 13 18 12 13 18 12 13 18 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 21 22 14 21 22 14 21 22 3 35 36 3 35 36 3 35 36 0.3509 -179.5536 -78.1791 45.0271 162.9859 159.4375 -77.3563 40.6024 -62.9757 175.3053 58.8181 59.6413 -62.0777 -178.5648 -61.9519 -178.1667 60.1222 175.0286 58.8138 -62.8973 -179.2405 -54.2939 63.9568 -52.8775 72.0691 -169.6802 65.5183 -169.5352 -51.2844 -172.7141 -48.9531 69.6986 59.552 -176.687 -58.0353 -58.5596 65.2015 -176.1468 -71.1006 52.6775 166.1296 55.8758 179.6539 -66.894 172.7355 -63.4865 49.9656 -130.174 49.9354 110.8955 -68.9951 -8.6326 171.4768 -176.2761 64.2846 -57.0119 56.8005 -62.6388 176.0647 -59.957 -179.3963 59.3072 57.5223 177.4718 -63.2444 -176.7398 -56.7903 62.4935 -60.1315 59.818 179.1017 68.2295 -52.5099 -172.3686 -57.4958 -178.2352 61.9061 -175.2513 64.0093 -55.8495 -173.6866 -54.0399 66.2937 -48.9036 70.7432 -168.9232 68.7669 -171.5863 -51.2527 -177.865 -55.2862 61.0815 58.8273 -178.5939 -62.2262 -55.3677 67.2111 -176.4212 -173.3719 61.8031 -54.9519 63.7898 -61.0352 -177.7902 -51.5114 -176.3364 66.9086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 238 258 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= 11325 NPrTT= 55695 LenC2= 10502 LenP2D= 33914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.56D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00198 0.00237 0.00302 0.00317 0.00337 0.00366 0.00410 0.00450 0.00548 0.00728 0.00974 0.01488 0.01934 0.02036 0.03058 0.03126 0.03700 0.03909 0.04152 0.04422 0.04655 0.04735 0.04890 0.04906 0.05083 0.05176 0.05252 0.05285 0.05299 0.05325 0.05372 0.05581 0.05599 0.05616 0.05683 0.06047 0.06682 0.06827 0.06871 0.07105 0.07283 0.07370 0.07993 0.09224 0.09326 0.11896 0.12822 0.12888 0.14517 0.15295 0.15378 0.15742 0.15932 0.15974 0.15995 0.15996 0.16000 0.16002 0.16003 0.16011 0.16020 0.16043 0.16048 0.16075 0.16108 0.16188 0.16294 0.16747 0.17362 0.17545 0.17977 0.18110 0.18689 0.19322 0.21943 0.22304 0.24430 0.25088 0.25622 0.26807 0.27431 0.28500 0.28857 0.29102 0.29336 0.29522 0.29672 0.30327 0.30436 0.31124 0.31452 0.31728 0.32288 0.32377 0.32473 0.32585 0.32723 0.32838 0.33345 0.33372 0.33446 0.33480 0.33510 0.33639 0.33673 0.33769 0.34026 0.34069 0.34088 0.34113 0.34145 0.34166 0.34202 0.34287 0.34348 0.34410 0.34827 0.36028 0.38626 0.48703 0.49488 0.90918 RFO step: Lambda=-5.35729855D-08. 1 2 0.00083338 0.00000035 0.00000019 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A73 A74 A75 A76 A77 A78 A79 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 2.66306 1.88385 2.36889 2.80188 2.79081 2.79201 3.00218 3.01713 2.96423 2.91816 2.92899 2.92759 2.09138 2.92691 2.92831 2.09310 2.92349 2.09183 2.08635 2.91829 2.09061 2.08798 2.08938 2.08958 2.08898 2.08703 2.09077 2.08335 2.08697 2.08646 2.09035 2.08962 2.08855 2.08497 2.12516 2.09381 2.11934 2.08757 2.08411 2.08760 2.08829 2.11805 1.88220 1.97644 1.95257 1.94638 1.93309 1.98492 1.84548 1.93821 1.86357 1.89168 1.95476 2.01996 1.83937 1.91790 1.85263 1.86772 1.99578 1.97561 1.82782 1.91233 1.86809 1.87526 2.04967 1.89323 1.88403 1.89345 1.89590 1.83606 1.92631 1.92607 1.94459 1.91757 1.87743 1.87046 2.08321 1.98574 2.21372 1.91527 1.95456 1.95123 1.87487 1.87250 1.89202 1.96518 1.89899 1.96661 1.86746 1.88666 1.87428 1.95096 1.96267 1.90758 1.88055 1.88353 1.87540 1.91443 1.94861 1.96396 1.87894 1.88086 1.87374 1.98009 1.94759 1.87449 1.90267 1.89330 1.86099 1.97329 1.90934 1.92795 1.88465 1.88641 1.87940 1.91446 1.91413 1.98115 1.88498 1.88441 1.88205 -0.00005 -3.10969 -1.15808 0.99940 3.03303 2.90756 -1.21815 0.81548 -1.05848 3.12380 1.05794 1.16232 -0.93859 -3.00445 -0.98890 -3.05637 1.12059 3.06061 0.99314 -1.11308 -3.00214 -0.78530 1.27426 -0.80497 1.41187 -2.81176 1.26854 -2.79780 -0.73824 3.05352 -1.02300 1.01438 0.83047 3.03713 -1.20867 -1.22849 0.97818 3.01556 -1.13980 1.01352 2.99447 1.05466 -3.07521 -1.09426 3.09649 -1.03338 0.94757 -2.72177 0.45462 1.50185 -1.60495 -0.58740 2.58899 -2.96004 1.24264 -0.88462 1.05242 -1.02808 3.12784 -0.96138 -3.04188 1.11404 1.08302 -3.13303 -1.05651 -2.96496 -0.89782 1.17869 -0.96076 1.10638 -3.10029 1.06048 -1.05754 -3.13873 -1.17864 2.98652 0.90533 3.07630 0.95828 -1.12292 3.02527 -1.17666 0.93175 -1.00767 1.07359 -3.10119 1.01603 3.09728 -1.07749 -2.93275 -0.80990 1.26583 1.19723 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0.00012 0.00021 0.00021 0.00020 0.00014 0.00014 0.00014 0.00009 0.00015 0.00017 0.00009 0.00015 0.00017 0.00015 0.00014 0.00012 0.00012 0.00011 0.00009 0.00030 0.00025 0.00036 0.00036 0.00031 0.00042 0.00025 0.00020 0.00031 -0.00002 -0.00010 0.00000 -0.00012 -0.00019 -0.00009 0.00002 -0.00005 0.00004 0.00045 0.00034 0.00035 0.00063 0.00052 0.00053 0.00053 0.00042 0.00043 -0.00067 -0.00048 -0.00084 -0.00066 -0.00071 -0.00053 -0.00007 -0.00015 -0.00008 -0.00009 -0.00018 -0.00011 -0.00007 -0.00015 -0.00009 0.00050 0.00037 0.00052 0.00047 0.00034 0.00048 0.00038 0.00026 0.00040 0.00010 0.00017 0.00015 0.00015 0.00022 0.00020 0.00015 0.00022 0.00020 0.00041 0.00039 0.00035 0.00044 0.00042 0.00038 0.00034 0.00032 0.00028 -0.00121 -0.00113 -0.00115 -0.00112 -0.00104 -0.00106 -0.00114 -0.00106 -0.00108 0.00013 0.00014 0.00012 0.00010 0.00011 0.00009 0.00007 0.00008 0.00006 -0.00004 -0.00002 -0.00004 -0.00005 -0.00005 0.00000 0.00001 0.00005 -0.00004 0.00002 -0.00007 0.00006 0.00005 0.00002 0.00001 0.00003 -0.00006 0.00002 0.00001 -0.00002 0.00000 -0.00002 -0.00003 -0.00003 -0.00003 -0.00004 -0.00002 -0.00002 -0.00003 -0.00003 -0.00002 -0.00005 -0.00002 -0.00003 -0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 0.00000 -0.00004 0.00009 0.00018 -0.00002 0.00004 -0.00005 -0.00007 -0.00009 -0.00007 0.00014 0.00007 -0.00011 -0.00005 0.00002 0.00011 -0.00007 0.00007 -0.00007 -0.00010 0.00006 -0.00010 -0.00002 0.00007 -0.00005 0.00013 -0.00002 0.00015 -0.00003 -0.00012 0.00002 -0.00006 0.00004 0.00001 -0.00010 0.00008 0.00006 0.00007 -0.00011 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 0.00017 -0.00007 -0.00010 0.00002 0.00008 0.00003 -0.00002 -0.00012 0.00003 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00002 -0.00008 -0.00003 0.00000 0.00000 -0.00001 0.00004 0.00000 0.00009 -0.00007 0.00004 -0.00005 -0.00001 -0.00001 0.00005 0.00006 0.00009 -0.00005 -0.00010 -0.00005 -0.00007 0.00019 0.00058 0.00055 0.00055 0.00049 0.00046 0.00046 0.00009 0.00014 0.00017 0.00011 0.00016 0.00019 0.00014 0.00014 0.00010 0.00010 0.00010 0.00006 0.00028 0.00018 0.00034 0.00035 0.00024 0.00040 0.00026 0.00015 0.00031 -0.00001 -0.00008 0.00000 -0.00009 -0.00016 -0.00007 0.00008 0.00001 0.00010 0.00023 0.00008 0.00008 0.00041 0.00026 0.00026 0.00025 0.00010 0.00010 -0.00101 -0.00073 -0.00120 -0.00091 -0.00106 -0.00077 -0.00005 -0.00012 -0.00006 -0.00008 -0.00015 -0.00010 -0.00003 -0.00010 -0.00004 0.00011 0.00000 0.00012 0.00002 -0.00008 0.00003 -0.00008 -0.00019 -0.00007 -0.00024 -0.00016 -0.00016 -0.00017 -0.00009 -0.00009 -0.00016 -0.00007 -0.00008 0.00039 0.00039 0.00033 0.00042 0.00042 0.00036 0.00030 0.00030 0.00024 -0.00105 -0.00094 -0.00099 -0.00091 -0.00080 -0.00085 -0.00093 -0.00082 -0.00087 0.00026 0.00029 0.00027 0.00018 0.00021 0.00019 0.00016 0.00019 0.00017 2.66302 1.88383 2.36885 2.80183 2.79076 2.79201 3.00219 3.01718 2.96420 2.91818 2.92892 2.92765 2.09143 2.92692 2.92831 2.09313 2.92343 2.09184 2.08635 2.91827 2.09062 2.08796 2.08935 2.08955 2.08895 2.08699 2.09075 2.08334 2.08694 2.08643 2.09033 2.08957 2.08853 2.08494 2.12512 2.09384 2.11932 2.08757 2.08411 2.08761 2.08829 2.11804 1.88217 1.97644 1.95253 1.94646 1.93327 1.98490 1.84552 1.93816 1.86350 1.89159 1.95469 2.02010 1.83945 1.91779 1.85258 1.86774 1.99589 1.97554 1.82789 1.91226 1.86799 1.87532 2.04956 1.89321 1.88409 1.89340 1.89603 1.83604 1.92646 1.92605 1.94447 1.91758 1.87736 1.87050 2.08322 1.98564 2.21381 1.91532 1.95463 1.95112 1.87486 1.87251 1.89199 1.96517 1.89897 1.96677 1.86739 1.88656 1.87430 1.95103 1.96270 1.90756 1.88043 1.88356 1.87540 1.91444 1.94864 1.96400 1.87892 1.88088 1.87366 1.98007 1.94759 1.87449 1.90266 1.89333 1.86100 1.97338 1.90927 1.92799 1.88459 1.88641 1.87939 1.91451 1.91418 1.98123 1.88492 1.88431 1.88201 -0.00012 -3.10950 -1.15749 0.99994 3.03358 2.90805 -1.21770 0.81595 -1.05840 3.12394 1.05811 1.16243 -0.93842 -3.00425 -0.98876 -3.05623 1.12069 3.06071 0.99324 -1.11302 -3.00186 -0.78512 1.27460 -0.80462 1.41211 -2.81135 1.26880 -2.79765 -0.73793 3.05351 -1.02308 1.01438 0.83038 3.03698 -1.20875 -1.22841 0.97819 3.01565 -1.13957 1.01359 2.99455 1.05507 -3.07495 -1.09400 3.09675 -1.03328 0.94768 -2.72279 0.45389 1.50065 -1.60586 -0.58846 2.58821 -2.96009 1.24252 -0.88468 1.05233 -1.02824 3.12774 -0.96141 -3.04198 1.11400 1.08313 -3.13302 -1.05640 -2.96494 -0.89791 1.17872 -0.96084 1.10620 -3.10036 1.06024 -1.05770 -3.13890 -1.17882 2.98643 0.90523 3.07614 0.95820 -1.12299 3.02566 -1.17628 0.93207 -1.00725 1.07401 -3.10083 1.01633 3.09759 -1.07725 -2.93379 -0.81084 1.26484 1.19633 -2.96391 -0.88822 -0.79081 1.33215 -2.87536 -2.99448 1.10691 -0.91313 1.16075 -1.02105 -3.04108 -0.86975 -3.05154 1.21161 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000011 0.003525 0.000833 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.774065e-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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16 9 37 9 14 15 16 5 6 7 9 10 11 17 12 13 18 8 19 20 14 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 38 39 40 41 42 43 1.4092 0.9969 1.2536 1.4827 1.4768 1.4775 1.5887 1.5966 1.5686 1.5442 1.55 1.5492 1.1067 1.5489 1.5496 1.1076 1.547 1.1069 1.104 1.5443 1.1063 1.1049 1.1057 1.1058 1.1054 1.1044 1.1064 1.1025 1.1044 1.1041 1.1062 1.1058 1.1052 1.1033 1.1246 1.108 1.1215 1.1047 1.1029 1.1047 1.1051 1.1208 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 14 14 15 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 12 12 13 4 4 4 8 8 19 7 7 7 14 14 21 1 1 2 5 5 5 23 23 24 5 5 5 26 26 27 6 6 6 29 29 30 6 6 6 32 32 33 3 3 3 8 8 35 3 3 3 38 38 39 3 3 3 41 41 42 1 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 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 37 15 16 16 6 7 9 7 9 9 10 11 17 11 17 17 12 13 18 13 18 18 8 19 20 19 20 20 14 21 22 21 22 22 2 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 8 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 107.8421 113.2419 111.8739 111.5192 110.7581 113.7277 105.7381 111.0514 106.7748 108.3851 111.9997 115.735 105.3884 109.8876 106.1476 107.0123 114.35 113.1941 104.7263 109.5684 107.0337 107.4445 117.4372 108.4741 107.9467 108.4864 108.6271 105.1982 110.3694 110.3558 111.4171 109.8684 107.5687 107.1697 119.3592 113.7746 126.837 109.7367 111.9878 111.7975 107.4224 107.2862 108.4045 112.5964 108.8044 112.6782 106.9978 108.0976 107.3882 111.7815 112.4528 109.2964 107.7477 107.9184 107.4526 109.6886 111.6471 112.5264 107.6553 107.7653 107.3575 113.4511 111.5887 107.4003 109.0149 108.478 106.627 113.061 109.397 110.4636 107.9823 108.0836 107.6819 109.6906 109.6715 113.5114 108.0012 107.9687 107.8338 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 15 15 15 16 16 16 14 14 14 16 16 16 14 14 14 15 15 15 6 6 6 7 7 7 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 6 6 6 9 9 9 5 5 6 6 7 7 4 4 4 11 11 11 17 17 17 4 4 4 10 10 10 17 17 17 4 4 4 13 13 13 18 18 18 4 4 4 12 12 12 18 18 18 4 4 4 19 19 19 20 20 20 7 7 7 21 21 21 22 22 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 9 9 14 14 14 14 14 14 15 15 15 15 15 15 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 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 2 4 8 35 36 8 35 36 38 39 40 38 39 40 41 42 43 41 42 43 10 11 17 10 11 17 10 11 17 12 13 18 12 13 18 12 13 18 8 19 20 8 19 20 8 19 20 1 2 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 14 21 22 14 21 22 14 21 22 3 35 36 3 35 36 3 35 -0.0029 -178.1722 -66.3528 57.2612 173.78 166.591 -69.795 46.7238 -60.6466 178.9805 60.6155 66.5959 -53.7771 -172.142 -56.6596 -175.1172 64.205 175.3603 56.9027 -63.7751 -172.0102 -44.9944 73.0096 -46.1216 80.8941 -161.1018 72.6821 -160.3021 -42.2981 174.9538 -58.6136 58.1197 47.5821 174.0148 -69.2519 -70.3873 56.0453 172.7786 -65.3058 58.0702 171.5703 60.4275 -176.1965 -62.6964 177.416 -59.2081 54.292 -155.946 26.0476 86.0496 -91.9567 -33.6556 148.3381 -169.5981 71.1981 -50.6851 60.299 -58.9049 179.212 -55.0829 -174.2868 63.8301 62.0524 -179.5092 -60.5338 -169.8798 -51.4415 67.534 -55.0473 63.3911 -177.6335 60.761 -60.5928 -179.8363 -67.5313 171.1149 51.8715 176.2589 54.9052 -64.3383 173.335 -67.4179 53.3852 -57.7352 61.5119 -177.685 58.2142 177.4613 -61.7356 -168.0339 -46.4038 72.5268 68.5964 -169.7735 -50.8429 -45.2568 76.3733 -164.6961 -171.5859 63.4047 -52.3339 66.4958 -58.5136 -174.2522 -49.8419 -174.8513 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.1445999999999 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4.059796 4.392825 4.114033 6.130771 5.032624 1.106167 2.694606 5.234284 5.803749 7.344251 5.018655 2.503272 5.111350 3.728915 3.686426 5.231416 6.975273 6.371290 6.366222 4.510766 6.081715 5.153255 1.787442 1.781924 0.000000 4.769432 4.286191 7.446252 3.574941 4.076133 2.185993 4.791633 5.256816 4.020078 5.602854 4.148199 2.747640 1.105778 6.548969 7.145072 8.804864 3.829999 2.474444 5.695812 4.937687 4.611403 5.707664 6.134951 6.167799 5.955947 3.339966 4.941616 4.726925 3.200009 3.731725 2.443833 0.000000 3.475882 2.719425 7.714636 2.956200 3.591971 2.210493 4.342866 5.298461 2.712253 4.915128 4.307579 2.808166 1.105215 6.563448 7.739524 8.979756 3.120048 3.095444 5.027058 4.416163 4.992813 5.780162 5.500251 5.650070 4.957357 3.872334 5.051633 5.029661 2.692249 3.861181 3.045860 1.784813 0.000000 4.454555 3.255438 7.365552 2.859017 2.736967 2.220034 4.348002 4.959973 3.285272 4.208125 2.949861 3.513687 1.103319 6.429572 7.331509 8.753746 2.213872 2.538746 5.011168 4.817498 4.591588 5.133592 4.559914 4.948145 4.605634 2.338964 3.540911 3.827442 3.879632 4.391359 3.723248 1.784533 1.779435 0.000000 4.734004 6.331215 2.165658 4.200744 5.268002 4.480241 2.802081 2.186598 5.092300 5.565546 5.531457 4.061762 6.023383 1.124585 2.747133 2.823196 6.219493 4.353996 3.267365 2.453714 2.507263 3.083416 6.581109 4.973468 5.772809 5.870847 6.486333 4.861114 4.515263 3.045743 4.776913 6.452743 6.462680 6.597410 0.000000 4.883086 6.204778 2.099662 4.240122 4.927155 5.072023 2.696145 2.167284 5.079623 4.721956 5.288426 5.107389 6.573007 1.107997 3.399490 2.569251 5.958174 4.966153 2.542066 2.812428 3.085800 2.530555 5.664193 3.907996 4.889226 5.938196 6.046315 4.574873 5.478085 4.293102 5.996054 7.218577 6.990446 6.915732 1.790372 0.000000 0.996890 2.333697 7.345649 3.322772 4.426224 4.013447 3.698798 5.217969 1.959745 4.742197 5.846198 3.945333 4.408379 5.877165 7.966263 8.162502 4.390072 5.037884 3.712672 3.294703 5.588135 5.852836 5.624704 5.235073 4.055339 6.107781 6.592003 6.238949 3.141556 4.308284 4.858563 5.281788 3.773212 4.936654 5.649206 5.745701 0.000000 6.957451 8.260196 2.176320 5.850670 6.650779 5.616623 4.781948 3.531395 7.067118 7.179848 6.309161 5.220079 7.040295 2.792620 1.121507 2.805254 7.617518 5.027592 5.437941 4.691088 3.155883 4.061631 8.032424 6.525863 7.691175 6.396183 7.204060 5.429294 6.013294 4.236897 5.471781 7.131821 7.749361 7.561577 2.594654 3.757214 7.917086 0.000000 8.063424 9.075082 2.117788 6.594109 7.015765 6.540604 5.548084 4.056051 7.957634 7.352787 6.398724 6.507867 7.916565 3.417539 1.104696 2.640775 8.046966 5.773617 6.030823 5.765604 3.821296 4.106441 8.035509 6.552468 8.019589 6.600035 7.089957 5.363283 7.381264 5.629873 6.796359 8.054957 8.743188 8.221817 3.761263 4.208031 9.048013 1.800861 0.000000 6.706166 7.532444 2.129834 5.028030 5.468757 4.827929 4.220763 2.749805 6.455552 6.049190 4.829726 4.925575 6.157067 2.744540 1.102862 3.398751 6.442541 4.007381 4.903059 4.530118 2.204946 2.915010 6.759481 5.421986 6.756694 4.920463 5.630436 3.878021 5.875893 4.179738 5.206019 6.290179 7.019015 6.458047 3.109488 3.761009 7.702447 1.800539 1.782343 0.000000 7.163078 8.500271 2.122071 6.463532 6.979879 7.153314 4.959376 4.039977 7.388696 6.655869 7.038827 7.104925 8.676503 2.678049 3.396597 1.104709 8.060888 6.843186 4.794731 5.049826 4.703627 4.100244 7.442408 5.672491 6.922015 7.683706 7.670994 6.122608 7.569290 6.160848 7.847806 9.211342 9.192043 8.990706 3.179094 2.313558 8.000089 3.820496 3.640626 4.228397 0.000000 8.302844 9.552305 2.122107 7.272137 7.727902 7.661216 5.893095 4.630630 8.414137 7.628222 7.451002 7.585515 9.162296 3.405608 2.669607 1.105077 8.825253 7.128178 5.986306 6.026671 4.942839 4.631595 8.347634 6.652641 8.089344 7.940439 8.075857 6.419136 8.234769 6.607383 8.130244 9.522507 9.828074 9.472244 3.830073 3.583050 9.213956 3.143805 2.387388 3.646923 1.787769 0.000000 7.314428 8.901684 2.181834 6.744030 7.542846 7.071670 5.273207 4.292184 7.691677 7.558723 7.548033 6.686214 8.615346 2.802554 2.789025 1.120824 8.590124 6.739352 5.436563 5.086434 4.613715 4.698935 8.447289 6.700178 7.837069 7.973062 8.344236 6.640710 7.182264 5.625214 7.255240 8.973215 9.138934 9.106345 2.714641 2.976364 8.177729 2.689338 3.070931 3.823507 1.800162 1.798916 0.000000 0.7434471 0.2644543 0.2573383 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= 209 209 210 210 210 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 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= 11325 NPrTT= 55695 LenC2= 10467 LenP2D= 33670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.68D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 210 210 210 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -715.324558592444 -715.495485380372 -0.170926787928 -715.694764095288 -0.199278714916 -714.655049914627 1.039714180661 -715.661865430468 -1.006815515841 -715.790186481072 -0.128321050604 -715.790509233377 -0.000322752304 -715.790742496437 -0.000233263060 -715.790751770112 -0.000009273675 -715.791111704403 -0.000359934291 -715.791112317010 -0.000000612607 -715.791112197757 0.000000119253 -715.791112484546 -0.000000286790 -715.791112516322 -0.000000031776 -715.791112517667 -0.000000001345 -715.791112517731 -0.000000000064 -715.791112517737 -0.000000000006 -715.791112518 17 7.126726625757e+02 -4.180133424626e+03 1.495067750215e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 939524096 MDV= 674738990 LenX= 674738990 LenY= 674692753 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.57244552e-01 2.69556213e-01 -3.84852657e-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 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 0.018257703 0.002389320 -0.024017202 -0.065665082 -0.005836231 0.022806099 0.008246365 0.007243088 -0.017197378 -0.005836328 -0.002323741 -0.004734184 -0.011140108 -0.000659670 0.005463716 0.003894089 0.002918194 0.006989424 0.001762298 0.002478586 -0.007330566 0.002551309 -0.005055833 0.001870448 0.045647404 0.002724378 -0.013003120 -0.001192189 -0.003484346 -0.000246300 0.006148078 -0.001495696 0.004914100 0.004697144 0.003545496 -0.001416582 -0.006542780 -0.000294527 0.003136184 0.000791166 -0.007880476 0.014990609 -0.005130324 -0.011877512 0.011896736 -0.004679971 -0.006473040 0.014300114 0.009344079 -0.000920654 -0.004069824 -0.007287099 0.000202658 -0.005008761 0.001158112 0.003184495 0.000808999 0.001078879 -0.004992857 0.004051311 0.001137639 0.000163601 -0.002035869 0.007811478 0.007452131 -0.011758786 -0.001765595 -0.003764300 0.004543269 0.005113612 -0.001496606 -0.000928317 -0.003908676 0.000000203 -0.005714539 -0.000028952 0.004826213 0.003777924 -0.003466944 -0.005033801 0.003019660 -0.004985105 -0.002937151 0.004687143 -0.005736927 -0.000741532 -0.003207166 0.003831583 0.001203481 -0.002689934 0.000031619 0.004968241 0.004243134 0.001835058 0.006753570 0.002661539 -0.000777511 -0.000195624 -0.001931271 -0.000337757 -0.003311587 0.004989619 0.001652445 0.004971253 -0.002778677 0.000712185 0.001500227 0.003029506 -0.003882116 -0.000263558 0.003955088 0.002250714 0.005047975 -0.010178824 0.002201755 -0.000001713 0.000903676 -0.000431852 0.001204672 0.000383693 -0.000968896 -0.001592170 -0.001580458 0.002213355 0.001026122 0.001241294 0.001396146 0.006828721 -0.008835527 0.065665082 0.009316097 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.806813391889 -715.806821994755 -0.000008602866 -715.806821992996 0.000000001759 -715.806822014973 -0.000000021978 -715.806822016053 -0.000000001080 -715.806822016823 -0.000000000770 -715.806822016846 -0.000000000023 -715.806822016899 -0.000000000053 -715.806822017 8 7.120566153638e+02 -4.149753362206e+03 1.480202186116e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754187. IVT= 158592 IEndB= 158592 NGot= 939524096 MDV= 674738990 LenX= 674738990 LenY= 674692753 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 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 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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 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 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 1.13238 0.85933 0.95302 0.90009 1.17824 1.23988 1.02281 0.39469 0.48930 0.25547 1.13252 0.85914 0.97331 0.86333 1.06237 1.04075 1.27576 0.22882 0.35851 0.44592 1.15940 0.83092 0.83294 0.73343 0.89306 1.11384 0.99966 0.06429 0.27543 0.17217 1.17443 0.81381 0.72109 0.60200 0.84427 0.86627 0.84405 -0.07710 -0.03717 -0.05396 1.17434 0.81411 0.71980 0.58935 0.92597 0.83717 0.84139 0.13053 0.03961 0.01989 1.17437 0.81405 0.72199 0.59473 0.88388 0.83003 0.88080 0.06768 0.03122 0.09665 1.17426 0.81413 0.71569 0.70626 0.83867 0.93514 0.89178 0.04582 0.20248 0.16193 1.17427 0.81414 0.72152 0.63173 0.85604 0.92369 0.88614 0.05909 0.20889 0.13420 1.17473 0.81370 0.80693 0.29963 0.88263 0.71131 0.80835 0.12411 0.18854 0.10258 1.17425 0.81426 0.72237 0.71620 0.91669 0.87290 0.91465 0.22255 0.16347 0.23660 1.17424 0.81427 0.72077 0.72537 0.91470 0.91960 0.87503 0.22287 0.22423 0.16777 1.17424 0.81427 0.72079 0.72271 0.92061 0.88025 0.90825 0.24408 0.17176 0.18713 1.17424 0.81427 0.72138 0.71947 0.87516 0.91987 0.91465 0.14590 0.22351 0.23420 1.17437 0.81415 0.73010 0.63969 0.81236 0.93272 0.87082 0.01865 0.25193 0.12827 1.17429 0.81434 0.73348 0.69187 0.94481 0.84459 0.88573 0.22500 0.14413 0.16820 1.17431 0.81431 0.73467 0.68168 0.85275 0.93338 0.88469 0.14712 0.21650 0.17705 0.51470 0.24353 0.51802 0.25834 0.51578 0.26489 0.51347 0.24910 0.51769 0.27273 0.51431 0.26878 0.51118 0.27384 0.51229 0.27251 0.51202 0.25699 0.51412 0.26231 0.51028 0.27658 0.51471 0.24923 0.50989 0.25387 0.51359 0.26106 0.51061 0.28282 0.51093 0.28102 0.51051 0.25863 0.51324 0.25539 0.51005 0.31718 0.51640 0.26877 0.47300 0.15340 0.50802 0.30795 0.51329 0.26740 0.51565 0.25198 0.51389 0.26047 0.51331 0.26602 0.50882 0.30557 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 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 -0.425215 -0.240412 -0.075130 0.302310 -0.092164 -0.095400 -0.486160 -0.409710 0.087498 -0.753933 -0.758839 -0.744093 -0.742652 -0.373054 -0.626442 -0.616452 0.241772 0.223633 0.219332 0.237427 0.209576 0.216915 0.214977 0.215205 0.230981 0.223566 0.213136 0.236057 0.236236 0.225345 0.206570 0.208051 0.230860 0.231364 0.172770 0.214838 0.373605 0.184035 0.219313 0.232367 0.225638 0.220671 0.185609 0.00000 5.75404607e-01 5.31418412e-01 -1.94154170e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4625 1.3507 -0.4935 2.0511 -107.3894 -102.2175 -96.8130 -1.1387 0.3548 1.1217 -5.2495 -0.0775 5.3270 -1.1387 0.3548 1.1217 41.8431 -1.4437 -32.7182 -11.1576 25.9602 -20.2737 -29.2809 -1.1562 -1.8318 10.7975 -4394.4123 -1171.4879 -943.7854 -77.9461 96.3352 -40.9702 33.9733 157.4538 30.1805 -944.2492 -814.5933 -351.1518 9.2959 8.4776 -17.0844 0 -715.806822 3.872E-9 1.231E-5 -3.9028581,-0.0576387,3.9604968,-0.846565,0.2638111,0.8339893 C01 [X(C13H27N1O2)] 0.5754046 0.5314184 -0.1941542 @ -0.000000097 0.000012534 0.000026811 0.000012623 0.000017790 -0.000006533 0.000007907 0.000006995 0.000015856 0.000007449 -0.000036917 0.000008193 -0.000012296 -0.000001646 -0.000030899 0.000017138 0.000015892 -0.000004629 -0.000009892 0.000022803 0.000023510 -0.000014660 0.000002049 -0.000015372 -0.000018420 -0.000016110 -0.000015670 0.000012574 0.000012390 0.000017359 0.000023040 -0.000032383 -0.000002278 -0.000015429 0.000015609 0.000020654 -0.000002182 0.000015619 0.000007041 0.000011069 0.000014360 0.000014629 -0.000020337 -0.000007693 -0.000015855 -0.000021863 0.000005813 0.000008666 -0.000020434 -0.000009113 -0.000001953 0.000009467 0.000006691 0.000005371 -0.000002262 0.000001068 -0.000009238 -0.000004269 0.000002902 -0.000011233 0.000002936 -0.000004294 -0.000005660 -0.000006578 -0.000001166 -0.000013852 0.000010219 0.000003782 -0.000018629 -0.000015494 -0.000002781 -0.000010275 0.000000994 0.000016384 0.000004463 0.000015598 -0.000025091 -0.000002199 -0.000002032 0.000001062 -0.000007024 -0.000000626 0.000002301 0.000015969 0.000017333 0.000004607 0.000006493 -0.000010924 0.000007069 0.000000840 0.000001859 -0.000008920 0.000008007 0.000002905 -0.000018760 -0.000002058 0.000003233 -0.000006748 0.000021254 -0.000003173 0.000002833 -0.000001807 0.000000480 -0.000008004 0.000009064 0.000000752 -0.000004384 -0.000011976 -0.000001101 0.000009645 0.000012412 0.000005634 -0.000004922 0.000013138 -0.000000120 -0.000006003 -0.000008008 0.000003348 -0.000002657 0.000001117 0.000006043 0.000005700 -0.000016854 0.000001100 -0.000002548 -0.000018335 0.000008489 -0.000005759 -0.000010512 202.1445999999999 AuxInfo=1/0/N:10,11,12,13,15,16,8,7,14,5,6,9,4,3,1,2/E:(1,2,3,4)(5,6)(10,11)/CRV:12.3,16.1/rA:43OO1NCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s4;s5;s5;s6;s6;s3s8;s3;s3;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000202432 EM64L-G09RevD.01 7-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C13H27NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.1445999999999 0 1 AuxInfo=1/0/N:10,11,12,13,15,16,8,7,14,5,6,9,4,3,1,2/E:(1,2,3,4)(5,6)(10,11)/CRV:12.3,16.1/rA:43OO1NCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s4;s5;s5;s6;s6;s3s8;s3;s3;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22844.inp" -scrdir="/scratch/" chk=000202432-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 000202432 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000386 0.000091 0.107452 0.026353 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.466588e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1241.6877378575 214 492 214 64 64 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 0 202.1445999999999 AuxInfo=1/0/N:10,11,12,13,15,16,8,7,14,5,6,9,4,3,1,2/E:(1,2,3,4)(5,6)(10,11)/CRV:12.3,16.1/rA:43OO1NCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s4;s5;s5;s6;s6;s3s8;s3;s3;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299909 0.000000 6.392165 7.532135 0.000000 2.474905 2.505434 5.184989 0.000000 3.751147 2.832500 5.710627 1.588684 0.000000 3.217041 3.323677 5.546804 1.596597 2.621262 0.000000 2.734954 3.681256 3.873066 1.568604 2.643853 2.609376 0.000000 4.236323 5.066735 2.530942 2.662743 3.295831 3.199499 1.547046 0.000000 1.409231 1.253562 6.391895 1.544223 2.497879 2.521287 2.524505 3.964490 0.000000 4.170292 3.330915 5.802185 2.602134 1.549954 4.003085 3.018163 3.678271 3.114694 0.000000 5.089415 4.273837 5.498929 2.657319 1.549215 3.036932 3.426698 3.386160 3.904625 2.536945 0.000000 3.177595 4.118963 5.569301 2.643342 4.025482 1.548852 3.029831 3.589617 3.156530 5.232533 4.493213 0.000000 3.888583 3.224084 7.047308 2.626627 3.115180 1.549592 3.999269 4.678874 2.983031 4.600233 3.488302 2.531385 0.000000 4.934751 6.216435 1.482689 3.982281 4.749859 4.495682 2.537980 1.544295 5.039610 4.874623 4.894124 4.463522 6.032727 0.000000 6.982277 8.061260 1.476831 5.592443 6.153210 5.539133 4.525390 3.080413 6.918204 6.561020 5.684502 5.451945 6.962302 2.471347 0.000000 7.267576 8.621452 1.477468 6.407755 6.994138 6.859055 4.961472 3.830997 7.461513 6.903702 6.896439 6.722767 8.389065 2.452260 2.442271 0.000000 3.909119 2.351706 6.791144 2.163757 1.106711 2.903499 3.523914 4.335483 2.509425 2.140394 2.151311 4.342848 2.825211 5.789058 7.174097 8.078292 0.000000 4.179752 4.236184 5.039638 2.162179 2.762792 1.107621 2.853232 2.876583 3.446201 4.152702 2.587836 2.151941 2.158038 4.236871 4.850579 6.442247 3.241524 0.000000 2.886001 3.735185 4.141934 2.187756 2.854648 3.557925 1.106948 2.169028 2.732279 2.628895 3.823930 4.048154 4.799160 2.832085 5.079888 5.041159 3.720877 3.845660 0.000000 2.331192 3.929284 4.094239 2.178691 3.568369 2.837156 1.104047 2.168727 2.682167 4.001190 4.406906 2.669075 4.236469 2.645390 4.686860 5.011766 4.298674 3.270282 1.756427 0.000000 4.595156 5.338564 2.847055 2.840712 3.525152 2.785240 2.192705 1.106306 4.256362 4.286912 3.314979 3.099343 4.236293 2.184041 2.827087 4.253182 4.464843 2.194202 3.087496 2.622609 0.000000 4.911186 5.353757 2.683681 3.046747 3.121081 3.759676 2.205116 1.104913 4.406635 3.250934 2.942511 4.466874 5.085774 2.153086 3.329838 3.994794 4.221899 3.295395 2.468467 3.087572 1.779450 0.000000 5.144607 3.936350 6.605914 3.551190 2.186838 4.802578 4.097188 4.607735 3.994132 1.105654 2.776174 6.149817 5.165224 5.819305 7.330104 7.711059 2.434039 4.867043 3.712199 5.098092 5.146229 4.015563 0.000000 4.554664 4.205055 4.941769 2.965874 2.215498 4.356260 2.814903 3.129349 3.728964 1.105756 2.799221 5.448133 5.232705 4.142820 5.824941 5.970559 3.084046 4.334890 2.288715 3.848815 3.903754 2.521597 1.782494 0.000000 3.648601 2.840043 6.296095 2.799695 2.212871 4.331142 3.163985 4.169887 2.754320 1.105440 3.514751 5.389550 4.882445 5.202846 7.167238 7.273123 2.523087 4.723694 2.551853 3.949136 4.874015 3.943920 1.780682 1.793473 0.000000 5.364436 4.522323 5.953892 2.968775 2.221402 2.747678 3.933185 3.861220 4.188102 3.513423 1.104409 4.195602 2.904831 5.381632 5.884014 7.406710 2.490207 2.158158 4.548592 4.760902 3.475363 3.623046 3.747606 3.859844 4.389544 0.000000 5.915454 4.794952 6.244030 3.588880 2.174664 4.072521 4.356908 4.305474 4.649756 2.690403 1.106390 5.565737 4.293724 5.750697 6.481405 7.599317 2.489038 3.656516 4.564232 5.385861 4.323910 3.668696 2.466968 3.012929 3.724561 1.777141 0.000000 5.382959 4.987776 4.528722 2.957705 2.220925 3.348254 3.210698 2.705104 4.390543 2.878130 1.102463 4.597359 4.159522 4.116188 4.708601 5.932370 3.096295 2.681227 3.624183 4.213549 2.651913 2.079089 3.246635 2.699294 3.890764 1.786502 1.780044 0.000000 2.546393 3.753617 6.257761 2.925512 4.404804 2.210889 3.349084 4.253466 2.865429 5.484552 5.169473 1.104377 2.859694 5.008242 6.297322 7.294194 4.577799 3.090854 4.197566 2.772587 3.979330 5.156348 6.428475 5.795990 5.420502 4.957072 6.195749 5.381571 0.000000 3.441159 4.765173 4.661946 2.934308 4.361794 2.219065 2.719603 3.001191 3.636539 5.384839 4.748207 1.104107 3.509267 3.582651 4.553700 5.732540 4.908495 2.487408 3.755815 2.189927 2.534734 4.013140 6.373895 5.378038 5.566763 4.596151 5.851273 4.598049 1.783838 0.000000 4.184091 4.934175 6.173239 3.586316 4.799021 2.180570 4.059797 4.392825 4.114033 6.130772 5.032624 1.106168 2.694606 5.234284 5.803750 7.344251 5.018655 2.503273 5.111350 3.728915 3.686426 5.231416 6.975274 6.371290 6.366222 4.510767 6.081715 5.153256 1.787442 1.781925 0.000000 4.769431 4.286190 7.446252 3.574941 4.076133 2.185992 4.791633 5.256815 4.020077 5.602853 4.148199 2.747640 1.105777 6.548968 7.145072 8.804864 3.829999 2.474443 5.695811 4.937686 4.611402 5.707663 6.134950 6.167799 5.955946 3.339967 4.941616 4.726925 3.200009 3.731725 2.443833 0.000000 3.475882 2.719425 7.714637 2.956199 3.591972 2.210493 4.342866 5.298461 2.712253 4.915128 4.307579 2.808166 1.105215 6.563448 7.739524 8.979756 3.120047 3.095444 5.027057 4.416163 4.992813 5.780161 5.500251 5.650071 4.957356 3.872334 5.051633 5.029660 2.692249 3.861181 3.045860 1.784813 0.000000 4.454554 3.255437 7.365553 2.859017 2.736967 2.220034 4.348002 4.959973 3.285271 4.208126 2.949862 3.513687 1.103319 6.429572 7.331509 8.753746 2.213871 2.538746 5.011168 4.817498 4.591588 5.133591 4.559914 4.948145 4.605633 2.338965 3.540911 3.827443 3.879632 4.391359 3.723248 1.784533 1.779435 0.000000 4.734004 6.331215 2.165658 4.200744 5.268001 4.480241 2.802081 2.186599 5.092299 5.565546 5.531456 4.061761 6.023383 1.124585 2.747133 2.823197 6.219493 4.353996 3.267365 2.453713 2.507263 3.083416 6.581109 4.973468 5.772809 5.870847 6.486332 4.861114 4.515263 3.045742 4.776913 6.452743 6.462680 6.597410 0.000000 4.883086 6.204779 2.099662 4.240122 4.927155 5.072023 2.696145 2.167284 5.079623 4.721956 5.288426 5.107389 6.573007 1.107997 3.399490 2.569251 5.958175 4.966153 2.542067 2.812428 3.085800 2.530555 5.664194 3.907996 4.889227 5.938196 6.046315 4.574872 5.478084 4.293101 5.996054 7.218577 6.990446 6.915732 1.790371 0.000000 0.996891 2.333698 7.345650 3.322772 4.426225 4.013447 3.698798 5.217969 1.959745 4.742198 5.846198 3.945333 4.408379 5.877166 7.966263 8.162502 4.390072 5.037884 3.712672 3.294704 5.588135 5.852836 5.624704 5.235074 4.055339 6.107781 6.592003 6.238949 3.141556 4.308284 4.858563 5.281787 3.773212 4.936654 5.649206 5.745702 0.000000 6.957451 8.260196 2.176320 5.850670 6.650778 5.616623 4.781948 3.531395 7.067118 7.179848 6.309161 5.220078 7.040295 2.792619 1.121507 2.805254 7.617518 5.027592 5.437941 4.691087 3.155882 4.061631 8.032424 6.525863 7.691175 6.396183 7.204060 5.429295 6.013293 4.236897 5.471781 7.131821 7.749361 7.561578 2.594654 3.757214 7.917086 0.000000 8.063423 9.075082 2.117788 6.594109 7.015764 6.540603 5.548084 4.056051 7.957633 7.352786 6.398723 6.507866 7.916564 3.417538 1.104695 2.640775 8.046966 5.773617 6.030822 5.765604 3.821296 4.106440 8.035509 6.552467 8.019589 6.600034 7.089957 5.363283 7.381263 5.629872 6.796359 8.054957 8.743187 8.221817 3.761262 4.208031 9.048013 1.800861 0.000000 6.706166 7.532444 2.129834 5.028031 5.468757 4.827929 4.220763 2.749805 6.455551 6.049189 4.829726 4.925575 6.157067 2.744540 1.102861 3.398751 6.442541 4.007382 4.903059 4.530118 2.204946 2.915009 6.759481 5.421986 6.756694 4.920463 5.630436 3.878021 5.875893 4.179738 5.206019 6.290180 7.019016 6.458048 3.109488 3.761009 7.702448 1.800539 1.782342 0.000000 7.163078 8.500271 2.122070 6.463532 6.979879 7.153314 4.959376 4.039977 7.388695 6.655868 7.038826 7.104924 8.676503 2.678048 3.396597 1.104709 8.060888 6.843186 4.794731 5.049826 4.703626 4.100244 7.442408 5.672490 6.922015 7.683705 7.670994 6.122607 7.569289 6.160847 7.847806 9.211341 9.192043 8.990706 3.179094 2.313558 8.000089 3.820495 3.640625 4.228396 0.000000 8.302844 9.552305 2.122106 7.272137 7.727902 7.661216 5.893095 4.630630 8.414136 7.628221 7.451001 7.585515 9.162296 3.405607 2.669607 1.105077 8.825253 7.128178 5.986306 6.026671 4.942839 4.631595 8.347634 6.652641 8.089344 7.940438 8.075856 6.419136 8.234769 6.607382 8.130244 9.522507 9.828074 9.472243 3.830073 3.583050 9.213956 3.143805 2.387388 3.646922 1.787768 0.000000 7.314427 8.901684 2.181834 6.744031 7.542846 7.071670 5.273206 4.292184 7.691677 7.558723 7.548033 6.686213 8.615345 2.802554 2.789025 1.120823 8.590124 6.739353 5.436563 5.086433 4.613714 4.698935 8.447289 6.700177 7.837069 7.973062 8.344236 6.640710 7.182263 5.625213 7.255240 8.973214 9.138934 9.106345 2.714641 2.976363 8.177729 2.689338 3.070930 3.823506 1.800162 1.798916 0.000000 C13H27NO2 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 0 202.1445999999999 AuxInfo=1/0/N:10,11,12,13,15,16,8,7,14,5,6,9,4,3,1,2/E:(1,2,3,4)(5,6)(10,11)/CRV:12.3,16.1/rA:43OO1NCCCCCC3CCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s7;s1s2s4;s5;s5;s6;s6;s3s8;s3;s3;s5;s6;s7;s7;s8;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s1;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7434471 0.2644543 0.2573383 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= 11325 NPrTT= 55695 LenC2= 10467 LenP2D= 33670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.68D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 209 209 209 210 210 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -715.348317295521 -715.511354938427 -0.163037642905 -715.657122379430 -0.145767441004 -714.228268222253 1.428854157178 -715.633240342415 -1.404972120162 -715.805375616046 -0.172135273631 -715.805821989634 -0.000446373588 -715.806570235521 -0.000748245887 -715.806595945216 -0.000025709695 -715.806791566194 -0.000195620978 -715.806789274131 0.000002292063 -715.806792448070 -0.000003173939 -715.806792464727 -0.000000016657 -715.806792537039 -0.000000072311 -715.806792540299 -0.000000003261 -715.806792540367 -0.000000000068 -715.806792540393 -0.000000000026 -715.806792540 17 7.120567435645e+02 -4.149753652586e+03 1.480202378623e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754551. IVT= 158956 IEndB= 158956 NGot= 939524096 MDV= 674738626 LenX= 674738626 LenY= 674692389 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= 23005 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= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269607964. 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= 23005 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= 9.60D-15 1.00D-09 XBig12= 1.56D+02 3.27D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 7.94D+01 3.16D+00. 129 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 1.24D-01 2.65D-02. 129 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 3.15D-05 3.71D-04. 53 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.48D-09 2.54D-06. 3 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 4.89D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 572 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.258 1.697 145.718 -0.114 1.163 143.751 261.041 12.346 237.430 -2.168 7.964 237.514 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3430.400S Tue Nov 7 20:15:04 2017 -18.80739 -18.76222 -13.98494 -10.02949 -9.92849 -9.91371 -9.90985 -9.90651 -9.90608 -9.89962 -9.88938 -9.88740 -9.87897 -9.87880 -9.87804 -9.87657 -1.01344 -0.93002 -0.83050 -0.76145 -0.70070 -0.69714 -0.65597 -0.63197 -0.61368 -0.60927 -0.60178 -0.56019 -0.54219 -0.52140 -0.50833 -0.47477 -0.43958 -0.42961 -0.42126 -0.41587 -0.40741 -0.40197 -0.39375 -0.38895 -0.37102 -0.36858 -0.35965 -0.35053 -0.34345 -0.34133 -0.33576 -0.33441 -0.33140 -0.32859 -0.32312 -0.31849 -0.30758 -0.30119 -0.29994 -0.29565 -0.28877 -0.28525 -0.27835 -0.27194 -0.26053 -0.25353 -0.22411 -0.15637 -0.05105 0.03756 0.06733 0.07519 0.08942 0.09135 0.10148 0.10712 0.10978 0.11647 0.11752 0.12132 0.12396 0.12999 0.13722 0.14164 0.14848 0.14934 0.15482 0.15730 0.16036 0.16353 0.16579 0.16934 0.17416 0.17736 0.18288 0.18862 0.19207 0.19516 0.19768 0.20887 0.21182 0.22262 0.22487 0.22772 0.23279 0.23924 0.24469 0.25335 0.26470 0.27097 0.27442 0.27636 0.28200 0.29725 0.30620 0.31379 0.32758 0.32842 0.33480 0.33810 0.34358 0.35274 0.35562 0.36032 0.36668 0.37573 0.37775 0.39320 0.39927 0.40857 0.41750 0.42245 0.43107 0.43852 0.45422 0.47108 0.48206 0.49204 0.49574 0.51239 0.51437 0.54031 0.55655 0.56439 0.57930 0.60172 0.61158 0.64814 0.66495 0.67313 0.69440 0.72947 0.73618 0.77596 0.78617 0.80165 0.82647 0.83975 0.85239 0.88394 0.90060 0.90314 0.91674 0.93206 0.95205 0.95783 0.99519 1.01399 1.01842 1.02667 1.03712 1.04840 1.06597 1.07250 1.07788 1.08606 1.09509 1.11167 1.11970 1.13067 1.13728 1.15080 1.16362 1.17091 1.18435 1.18985 1.20212 1.21670 1.24338 1.25105 1.26682 1.30574 1.31770 1.32189 1.35591 1.36734 1.37437 1.45268 1.50594 1.57044 1.66498 1.81146 22.41889 22.52864 22.54208 22.57914 22.58803 22.59803 22.64603 22.66248 22.67182 22.68682 22.69328 22.71040 22.72847 31.53821 41.47345 41.58764 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 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 -0.425205 -0.240397 -0.075284 0.303104 -0.092607 -0.095294 -0.486762 -0.409760 0.087390 -0.753878 -0.758944 -0.744129 -0.742677 -0.373014 -0.626359 -0.616399 0.241855 0.223587 0.219398 0.237573 0.209616 0.216967 0.214965 0.215190 0.230990 0.223624 0.213162 0.236104 0.236168 0.225351 0.206530 0.208053 0.230861 0.231393 0.172789 0.214853 0.373608 0.184026 0.219305 0.232375 0.225628 0.220659 0.185585 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 -0.051597 -0.240397 -0.075284 0.303104 0.149248 0.128293 -0.029791 0.016823 0.087390 -0.092732 -0.086054 -0.076079 -0.072370 0.014628 0.009346 0.015474 0.00000 -5.95109459e-01 -5.43357532e-01 4.09484857e-02 1.73258488e+02 1.69688089e+00 1.45718040e+02 -1.13518172e-01 1.16311983e+00 1.43750506e+02 -23.7835 -5.3615 -0.0007 -0.0006 0.0001 12.9849 30.3696 32.3942 39.8544 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 29.8954 31.6490 39.2268 66.8133 81.6361 102.1236 132.6890 141.3515 163.7402 165.0453 181.8287 192.8425 205.9046 218.3592 221.1596 238.1868 248.5373 261.5921 274.8243 315.4725 333.3177 343.0017 351.3223 362.8411 380.4048 413.9876 432.2693 440.4621 462.3407 481.1623 514.1808 600.0491 628.4147 664.8909 714.8609 746.2927 810.6039 821.2332 862.7470 878.9738 912.0666 919.2158 928.6585 950.8167 957.3532 970.0999 998.0787 1022.0238 1034.1719 1049.3482 1062.9699 1072.1301 1090.2379 1093.0931 1116.9572 1122.6051 1140.5694 1150.6822 1174.6022 1175.5201 1181.5881 1195.5901 1231.9945 1260.3133 1266.0367 1284.1466 1294.1550 1304.7063 1315.1233 1318.4516 1334.9726 1340.8886 1367.8733 1372.9019 1382.5974 1388.7411 1400.9010 1406.6258 1418.7953 1442.0107 1457.4119 1460.3556 1462.6897 1465.9473 1471.1208 1473.1891 1474.7185 1478.8731 1480.3021 1482.8273 1485.9495 1487.7318 1488.5989 1494.7963 1500.8341 1630.2024 2808.8407 2838.2862 2855.7524 2975.0862 2979.8461 2984.4987 2987.2449 2992.8003 2996.7956 2998.8165 3006.3644 3008.8398 3016.1852 3028.4923 3048.0619 3065.5550 3066.7584 3069.7078 3071.4469 3073.4802 3073.7784 3075.6283 3084.7179 3086.1748 3088.7652 3098.4616 3493.1012 3.3434 3.2338 3.6328 3.9924 2.3646 2.4609 2.1601 2.2588 3.5765 3.3230 1.7078 1.7873 1.3739 1.1974 1.6755 1.1579 1.2772 1.2949 2.1503 2.4970 2.7321 2.6204 2.2728 2.9029 3.3372 2.4645 2.2945 2.4634 2.7616 2.8485 3.2737 1.9082 1.8409 2.8868 3.6487 1.2601 2.2725 2.9414 2.6370 1.9198 2.3057 1.2011 1.2198 1.7661 1.4078 1.5796 2.6356 2.7632 1.5637 2.1348 2.6108 2.1333 1.8998 1.4879 1.7343 2.1242 1.7692 2.1354 2.1680 1.9982 2.1154 2.5602 1.6979 1.9986 2.0399 1.5397 1.1690 1.2484 1.3409 1.3018 1.3041 1.2960 1.3716 1.4012 1.2072 1.2009 1.2008 1.1931 1.1434 1.1571 1.0701 1.0603 1.0594 1.0537 1.0486 1.0535 1.0665 1.0502 1.0472 1.0666 1.0532 1.0549 1.0542 1.0455 1.0659 8.3279 1.0702 1.0577 1.0576 1.0356 1.0362 1.0366 1.0378 1.0685 1.0753 1.0731 1.0748 1.0830 1.0717 1.0714 1.0955 1.1001 1.0984 1.0990 1.1002 1.0990 1.0989 1.1010 1.0994 1.1002 1.0983 1.0976 1.0636 0.0018 0.0019 0.0033 0.0105 0.0093 0.0151 0.0224 0.0266 0.0565 0.0533 0.0333 0.0392 0.0343 0.0336 0.0483 0.0387 0.0465 0.0522 0.0957 0.1464 0.1788 0.1816 0.1653 0.2252 0.2845 0.2489 0.2526 0.2816 0.3478 0.3885 0.5099 0.4048 0.4283 0.7519 1.0986 0.4135 0.8798 1.1688 1.1565 0.8739 1.1301 0.5980 0.6198 0.9407 0.7602 0.8759 1.5469 1.7005 0.9853 1.3850 1.7380 1.4448 1.3304 1.0474 1.2748 1.5772 1.3560 1.6658 1.7624 1.6269 1.7401 2.1562 1.5184 1.8703 1.9264 1.4960 1.1535 1.2520 1.3664 1.3333 1.3693 1.3729 1.5121 1.5561 1.3596 1.3646 1.3885 1.3908 1.3561 1.4176 1.3391 1.3322 1.3354 1.3341 1.3371 1.3471 1.3666 1.3533 1.3520 1.3818 1.3702 1.3756 1.3763 1.3764 1.4146 13.0397 4.9748 5.0202 5.0818 5.4004 5.4212 5.4403 5.4562 5.6389 5.6897 5.6858 5.7235 5.7767 5.7445 5.7896 5.9966 6.0912 6.0865 6.1013 6.1150 6.1165 6.1173 6.1362 6.1638 6.1737 6.1735 6.2083 7.6464 0.1263 1.0504 0.2076 0.0979 0.3753 0.4780 0.8409 0.0842 0.7802 0.2548 0.2035 0.2780 0.2441 0.3145 0.0487 0.6257 0.1155 0.6780 2.0882 3.2036 6.4114 2.0154 0.5024 5.1622 2.2117 2.4789 1.5751 3.0891 4.6779 8.2827 3.2528 65.8781 64.2778 5.5905 25.2601 16.3675 8.9201 19.3440 5.3776 0.2506 1.4436 3.8275 5.4941 13.0377 1.3251 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