Gaussian 09 GINC-KIMIK2025 CBGUSER 000296252 EM64L-G09RevD.01 17-Apr-2018 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 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,10,12,7,11,6,8,3,5,9,4,2,1/E:(1,2)/CRV:6.3,10.3,11.3,13.2/rA:33ON2CCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s6;s2s4s8;s7;s5;s10s11;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5021.inp" -scrdir="/scratch/" chk=000296252.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 000296252 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 14 2 33 9 5 6 7 15 5 9 13 14 11 8 16 17 10 18 19 9 20 21 12 22 23 12 24 25 26 27 28 29 30 31 32 1.3996 1.011 1.3012 1.5172 1.5418 1.5412 1.1221 1.5303 1.5439 1.5429 1.5384 1.339 1.5306 1.1051 1.108 1.5316 1.1053 1.1078 1.5091 1.1098 1.1131 1.5346 1.1072 1.1049 1.5001 1.0891 1.1082 1.1104 1.0957 1.0958 1.0959 1.0982 1.0941 1.0969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 5 5 5 6 6 7 5 5 5 9 9 13 3 3 4 3 3 3 8 8 16 3 3 3 10 10 18 6 6 6 9 9 20 2 2 4 7 7 7 12 12 22 5 5 12 10 10 10 11 11 25 4 4 4 27 27 28 4 4 4 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 9 6 7 15 7 15 15 9 13 14 13 14 14 4 11 11 8 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 4 8 8 12 22 23 22 23 23 12 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 102.247 113.6147 108.0535 113.4185 108.0399 111.6934 108.3621 107.1063 107.907 109.8514 112.2099 107.7111 110.7407 108.3262 113.9943 122.4988 123.4887 110.5624 110.5333 109.6636 109.8914 109.9679 106.1279 112.2057 110.1579 108.9134 110.1855 109.301 105.8669 112.1826 110.7371 109.6454 108.7364 110.0 105.3108 117.7355 124.4629 117.7693 110.0667 109.9211 110.4033 109.7091 110.3475 106.3263 123.8038 122.419 113.7771 112.0676 109.8028 110.0529 109.9177 108.9307 105.8782 112.1404 110.6696 111.1596 107.3895 107.6558 107.6229 111.2548 111.5829 111.556 107.3535 106.4046 108.4484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 1 1 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 9 9 13 13 14 14 5 5 13 13 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 13 13 13 3 3 4 4 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 20 20 21 21 7 7 7 22 22 22 23 23 23 5 5 5 24 24 24 1 2 2 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 2 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 4 8 4 11 4 11 4 11 8 16 17 8 16 17 8 16 17 10 18 19 10 18 19 10 18 19 3 11 3 11 3 11 2 8 2 8 2 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 24 12 24 9 20 21 9 20 21 9 20 21 12 22 23 12 22 23 12 22 23 2 4 2 4 2 4 11 25 26 11 25 26 11 25 26 10 25 26 10 25 26 -177.7916 -178.4881 -0.6054 62.7542 -115.7445 -172.8534 8.6479 -54.2864 127.2148 -59.7077 178.3851 61.716 174.873 52.9658 -63.7033 57.1245 -64.7827 178.5482 -38.0229 -161.1756 83.1252 84.3731 -38.7795 -154.4787 -157.1269 79.7204 -35.9788 -53.5723 124.9095 63.5933 -117.9249 -175.8433 2.6385 -136.7558 45.2171 104.7013 -73.3258 -13.585 168.3879 -57.5009 62.3905 -178.0717 59.7871 179.6784 -60.7838 179.6152 -60.4934 59.0444 -179.7764 -59.906 61.5722 59.5769 179.4473 -59.0745 -58.3347 61.5357 -176.9861 0.2546 -179.6003 -178.1008 2.0443 52.06 -69.6279 174.5899 174.3441 52.6561 -63.1261 -69.1836 169.1285 53.3463 58.4386 -62.5105 -179.4993 -178.4242 60.6267 -56.3621 -62.4864 176.5645 59.5757 135.7859 -46.3321 -101.3887 76.4933 13.4572 -168.6607 -48.4906 -170.9485 72.8845 72.5856 -49.8724 -166.0393 -170.5857 66.9563 -49.2106 20.2948 142.6874 -101.7235 -159.8391 -37.4465 78.1426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 198 198 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7169 LenP2D= 24550. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.13D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00232 0.00288 0.00359 0.00510 0.00520 0.00608 0.01016 0.01066 0.01323 0.01562 0.02042 0.02709 0.02884 0.03070 0.03226 0.03386 0.04229 0.04261 0.04483 0.04868 0.04992 0.05032 0.05197 0.05300 0.05419 0.05538 0.05635 0.05715 0.05800 0.05950 0.06263 0.07481 0.07833 0.07996 0.08086 0.08274 0.08754 0.09264 0.09374 0.10051 0.10757 0.12026 0.12171 0.14298 0.14685 0.15687 0.15999 0.16001 0.16004 0.16026 0.16094 0.16174 0.16418 0.17369 0.18588 0.21087 0.22388 0.23197 0.25305 0.26839 0.27500 0.27683 0.28178 0.28259 0.28415 0.29004 0.29054 0.29278 0.30430 0.31190 0.31513 0.32427 0.32557 0.32635 0.32774 0.32789 0.32871 0.32934 0.33100 0.33123 0.33153 0.33619 0.33874 0.34083 0.34160 0.34248 0.34487 0.34692 0.35148 0.46187 0.47571 0.56224 0.72827 RFO step: Lambda=-4.57530053D-07. 1 2 3 0.00114860 0.00000112 0.00000000 0.00000066 0.00000016 0.00000016 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 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 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 2.80744 1.87356 2.48383 2.89372 2.93751 2.93235 2.10017 2.93074 2.92727 2.96341 2.92284 2.57493 2.92946 2.09342 2.09217 2.91714 2.09351 2.09543 2.86959 2.09702 2.08270 2.91806 2.09325 2.09127 2.87121 2.07244 2.09442 2.10070 2.08497 2.08846 2.08806 2.08292 2.08868 2.08436 1.76419 1.94490 1.90178 1.97164 1.88915 1.97231 1.85598 1.86735 1.85864 1.92473 1.97378 1.88812 1.94468 1.87280 2.01524 2.12424 2.14243 1.94590 1.91629 1.91082 1.90516 1.90933 1.87495 1.96133 1.90730 1.90403 1.93331 1.89133 1.86370 1.95002 1.90136 1.93968 1.89617 1.90764 1.86658 2.02914 2.18668 2.06736 1.91401 1.91816 1.92684 1.90831 1.92811 1.86789 2.17098 2.08799 2.02390 1.94936 1.92609 1.91609 1.90547 1.91872 1.84526 1.97266 1.91052 1.91682 1.88517 1.88255 1.89431 1.92199 1.92041 1.95115 1.89345 1.87178 1.90358 -3.11082 -3.12541 0.01500 1.04315 -2.04543 -3.03267 0.16193 -0.96823 2.22638 -0.97282 -3.08645 1.14236 3.10339 0.98976 -1.06462 1.05986 -1.05376 -3.10814 -0.70220 -2.85571 1.39574 1.46706 -0.68646 -2.71818 -2.77932 1.35036 -0.68137 -0.93165 2.15632 1.11299 -2.08223 -3.07323 0.01474 -2.30681 0.83589 1.90756 -1.23293 -0.14704 2.99565 -1.03856 1.06343 3.14154 0.98771 3.08971 -1.11537 3.08785 -1.09334 0.98477 3.12232 -1.07451 1.04342 1.02935 3.11570 -1.04955 -1.03448 1.05187 -3.11338 0.02628 3.13962 -3.05840 0.05494 0.88335 -1.21169 3.01925 3.00346 0.90841 -1.14383 -1.23270 2.95544 0.90320 1.05464 -1.04364 -3.10012 -3.08964 1.09526 -0.96122 -1.05064 3.13427 1.07779 2.29093 -0.85187 -1.89416 1.24622 0.13679 -3.00601 -0.83908 -2.96215 1.29388 1.26519 -0.85788 -2.88504 -2.96675 1.19337 -0.83379 0.32521 2.46015 -1.80624 -2.78907 -0.65413 1.36267 -0.00019 -0.00018 0.00012 0.00007 0.00002 0.00001 -0.00004 0.00013 0.00004 -0.00007 0.00002 0.00016 0.00004 0.00001 0.00003 -0.00001 0.00003 -0.00002 0.00006 0.00002 -0.00006 0.00000 0.00002 0.00002 0.00009 0.00002 -0.00001 0.00002 0.00005 0.00007 0.00008 0.00004 0.00006 0.00002 0.00011 0.00011 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00002 0.00003 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00003 0.00003 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 0.00002 0.00003 0.00003 -0.00003 0.00004 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00039 -0.00017 0.00001 0.00007 0.00002 0.00003 -0.00003 0.00003 0.00003 -0.00010 0.00007 0.00006 0.00002 0.00001 0.00005 0.00004 0.00003 0.00002 0.00012 0.00002 -0.00003 0.00005 0.00004 0.00002 0.00009 0.00005 0.00000 0.00003 0.00009 0.00007 0.00006 0.00004 0.00006 0.00006 0.00014 0.00009 -0.00011 0.00002 -0.00003 0.00004 0.00003 0.00005 0.00003 -0.00006 -0.00005 -0.00008 0.00002 0.00013 -0.00003 0.00003 0.00001 0.00004 0.00002 -0.00004 0.00005 -0.00004 -0.00003 0.00001 -0.00012 0.00005 -0.00001 0.00007 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00006 -0.00008 0.00000 0.00004 -0.00004 0.00007 -0.00003 0.00000 0.00001 -0.00002 -0.00004 -0.00004 0.00005 -0.00001 0.00003 0.00002 0.00000 0.00005 -0.00007 -0.00003 0.00007 0.00000 -0.00004 -0.00003 0.00000 -0.00001 -0.00002 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-0.00015 -0.00012 -0.00045 -0.00054 -0.00051 -0.00016 -0.00025 -0.00022 -0.00176 -0.00304 -0.00229 -0.00357 -0.00171 -0.00299 0.00007 0.00022 0.00016 0.00004 0.00020 0.00014 0.00006 0.00021 0.00016 -0.00016 -0.00032 -0.00042 0.00015 -0.00001 -0.00011 2.80680 1.87319 2.48382 2.89406 2.93759 2.93238 2.10005 2.93126 2.92748 2.96276 2.92282 2.57508 2.92955 2.09344 2.09232 2.91702 2.09362 2.09539 2.86963 2.09707 2.08256 2.91803 2.09334 2.09133 2.87141 2.07250 2.09442 2.10079 2.08510 2.08866 2.08828 2.08308 2.08885 2.08441 1.76466 1.94512 1.90178 1.97172 1.88902 1.97232 1.85600 1.86735 1.85796 1.92515 1.97387 1.88832 1.94455 1.87292 2.01532 2.12416 2.14239 1.94586 1.91631 1.91093 1.90497 1.90935 1.87502 1.96129 1.90704 1.90402 1.93328 1.89153 1.86386 1.94934 1.90124 1.93990 1.89624 1.90784 1.86694 2.02934 2.18706 2.06679 1.91415 1.91804 1.92684 1.90837 1.92799 1.86794 2.17088 2.08806 2.02391 1.94944 1.92598 1.91630 1.90537 1.91864 1.84526 1.97298 1.91067 1.91690 1.88494 1.88241 1.89412 1.92195 1.92032 1.95114 1.89338 1.87188 1.90370 -3.11334 -3.12434 0.01481 1.04252 -2.04551 -3.03322 0.16194 -0.96881 2.22634 -0.97259 -3.08597 1.14267 3.10349 0.99011 -1.06443 1.05996 -1.05342 -3.10797 -0.70217 -2.85543 1.39598 1.46717 -0.68609 -2.71786 -2.77918 1.35075 -0.68102 -0.93229 2.15512 1.11243 -2.08335 -3.07329 0.01413 -2.30545 0.83841 1.90868 -1.23064 -0.14611 2.99775 -1.03814 1.06387 -3.14130 0.98767 3.08968 -1.11549 3.08783 -1.09334 0.98467 3.12203 -1.07497 1.04305 1.02997 3.11616 -1.04901 -1.03410 1.05208 -3.11308 0.02635 3.13937 -3.05774 0.05528 0.88484 -1.20978 3.02067 3.00482 0.91020 -1.14254 -1.23134 2.95723 0.90449 1.05458 -1.04379 -3.10024 -3.09010 1.09472 -0.96173 -1.05079 3.13402 1.07757 2.28918 -0.85491 -1.89646 1.24264 0.13508 -3.00901 -0.83901 -2.96193 1.29404 1.26523 -0.85769 -2.88490 -2.96668 1.19359 -0.83363 0.32505 2.45983 -1.80666 -2.78892 -0.65414 1.36256 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000195 0.000034 0.005527 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.579661e-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 1 1 2 3 3 3 3 4 4 4 4 5 6 6 6 7 7 7 8 8 8 10 10 10 11 11 12 12 13 13 13 14 14 14 2 33 9 5 6 7 15 5 9 13 14 11 8 16 17 10 18 19 9 20 21 12 22 23 12 24 25 26 27 28 29 30 31 32 1.4856 0.9914 1.3144 1.5313 1.5545 1.5517 1.1114 1.5509 1.549 1.5682 1.5467 1.3626 1.5502 1.1078 1.1071 1.5437 1.1078 1.1089 1.5185 1.1097 1.1021 1.5442 1.1077 1.1067 1.5194 1.0967 1.1083 1.1116 1.1033 1.1052 1.105 1.1022 1.1053 1.103 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 1 5 5 5 6 6 7 5 5 5 9 9 13 3 3 4 3 3 3 8 8 16 3 3 3 10 10 18 6 6 6 9 9 20 2 2 4 7 7 7 12 12 22 5 5 12 10 10 10 11 11 25 4 4 4 27 27 28 4 4 4 30 30 31 1 2 3 3 3 3 3 3 4 4 4 4 4 4 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 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 33 9 6 7 15 7 15 15 9 13 14 13 14 14 4 11 11 8 16 17 16 17 17 10 18 19 18 19 19 9 20 21 20 21 21 4 8 8 12 22 23 22 23 23 12 24 24 11 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 101.0808 111.4348 108.9637 112.9666 108.2404 113.0051 106.3399 106.9913 106.492 110.2787 113.0895 108.1815 111.4219 107.3038 115.4645 121.7097 122.7522 111.4921 109.7954 109.4821 109.1574 109.3964 107.4265 112.3761 109.2804 109.093 110.7703 108.3655 106.7822 111.7279 108.94 111.1355 108.6427 109.2996 106.9473 116.2612 125.2876 118.4512 109.6646 109.9022 110.4 109.3379 110.4726 107.0224 124.3878 119.6332 115.9607 111.6901 110.357 109.7838 109.1755 109.9348 105.7256 113.0252 109.465 109.8255 108.0125 107.8622 108.5359 110.122 110.0312 111.7925 108.4865 107.2454 109.0673 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 1 1 6 6 7 7 15 15 5 5 5 7 7 7 15 15 15 5 5 5 6 6 6 15 15 15 9 9 13 13 14 14 5 5 13 13 14 14 5 5 5 9 9 9 14 14 14 5 5 5 9 9 9 13 13 13 3 3 4 4 3 3 3 16 16 16 17 17 17 3 3 3 18 18 18 19 19 19 6 6 20 20 21 21 7 7 7 22 22 22 23 23 23 5 5 5 24 24 1 2 2 3 3 3 3 3 3 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 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 10 10 10 10 10 10 10 10 10 11 11 11 11 11 2 9 9 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 12 12 12 12 12 9 4 8 4 11 4 11 4 11 8 16 17 8 16 17 8 16 17 10 18 19 10 18 19 10 18 19 3 11 3 11 3 11 2 8 2 8 2 8 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 12 24 12 24 9 20 21 9 20 21 9 20 21 12 22 23 12 22 23 12 22 23 2 4 2 4 2 4 11 25 26 11 25 26 11 25 26 10 25 26 10 25 -178.2367 -179.0726 0.8594 59.7679 -117.1945 -173.7594 9.2782 -55.4755 127.5621 -55.7385 -176.8404 65.4525 177.8109 56.7091 -60.9981 60.7258 -60.3761 -178.0832 -40.2331 -163.6203 79.9702 84.0562 -39.331 -155.7405 -159.2431 77.3696 -39.0398 -53.3795 123.5478 63.7697 -119.303 -176.0829 0.8444 -132.1702 47.893 109.2954 -70.6414 -8.4248 171.6384 -59.5054 60.9301 -180.0029 56.5917 177.0271 -63.9058 176.9208 -62.6438 56.4233 178.8959 -61.5652 59.7835 58.9776 178.5165 -60.1349 -59.2712 60.2677 -178.3836 1.5057 179.8869 -175.2331 3.1481 50.6125 -69.4248 172.9904 172.0856 52.0483 -65.5364 -70.6284 169.3343 51.7495 60.4264 -59.7961 -177.6239 -177.0236 62.7539 -55.0739 -60.1971 179.5804 61.7526 131.2608 -48.8086 -108.5277 71.4029 7.8377 -172.2317 -48.0757 -169.7185 74.1339 72.4898 -49.153 -165.3006 -169.982 68.3752 -47.7724 18.6332 140.9559 -103.4898 -159.8019 -37.4791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 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4.491103 4.615205 4.188637 3.488550 5.386976 3.563168 4.807161 1.105166 2.755981 3.061888 5.218860 5.200044 5.444903 4.448137 3.965808 5.218817 5.856508 6.305380 3.704990 5.655296 4.887942 1.786842 0.000000 4.435735 3.314923 4.140581 2.203506 3.517628 4.533510 5.563497 3.629728 2.790599 6.356790 4.537332 5.938032 1.104955 2.708790 3.731790 5.261263 5.251205 6.238123 5.676130 3.302034 4.444199 6.556204 7.383149 4.612929 6.688339 6.274066 1.784968 1.794080 0.000000 3.997369 2.578568 4.783244 2.186363 3.532787 5.071887 6.087228 4.273473 2.796533 6.295582 4.001421 5.513420 2.729908 1.102232 4.938348 6.087151 5.308677 6.936826 6.387538 4.575285 4.881095 6.295217 7.361584 3.569322 5.887650 6.025660 3.745999 3.100654 2.462467 0.000000 5.295701 3.810974 4.300788 2.187482 2.849817 5.088811 5.288652 4.802456 3.515254 5.357965 2.858900 4.293359 2.738276 1.105284 4.506827 6.112506 5.308468 6.294468 5.376693 5.122642 5.639649 5.606541 6.324668 2.245466 4.691977 4.582312 3.778285 2.521548 3.037660 1.791410 0.000000 4.110644 2.729763 4.279832 2.208071 2.861760 4.585355 5.323243 4.227278 2.831560 5.133183 2.864907 4.250862 3.496446 1.102996 4.812817 5.688753 4.489148 6.224042 5.756872 4.879875 4.805224 5.018954 6.163143 2.291811 4.394742 4.920792 4.394142 3.782405 3.734009 1.775492 1.798548 0.000000 0.991447 1.938104 5.851794 4.370817 5.376976 4.933907 7.201782 3.709572 3.077951 7.393096 6.160662 7.337203 5.231470 4.490311 6.227124 5.651077 4.825749 7.567214 8.000023 4.308852 3.217836 6.807371 8.447466 6.179655 7.566796 8.264369 5.554375 6.209113 4.943779 4.134082 5.587937 4.286028 0.000000 1.0803054 0.5044038 0.4372793 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= 175 175 175 176 176 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 7503 NPrTT= 37479 LenC2= 7160 LenP2D= 24472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 175 175 176 176 176 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.459271369829 -597.542472575256 -0.083201205427 -597.743751290304 -0.201278715049 -597.737659246171 0.006092044134 -597.774324088925 -0.036664842755 -597.775862990335 -0.001538901410 -597.775969978353 -0.000106988018 -597.775984463780 -0.000014485427 -597.776028175721 -0.000043711941 -597.776027934567 0.000000241154 -597.776028564140 -0.000000629573 -597.776028648237 -0.000000084098 -597.776028674575 -0.000000026338 -597.776028677620 -0.000000003045 -597.776028677698 -0.000000000078 -597.776028677697 0.000000000001 -597.776028677680 0.000000000016 -597.776028678 17 5.951522018706e+02 -3.309917811071e+03 1.157717467891e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.47867110e-01 1.07782581e-01 1.19177253e-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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.036491726 0.023738973 -0.018318887 -0.012780923 -0.037980597 0.000030261 -0.006170954 0.004366058 0.005980441 0.007617400 -0.004895239 -0.008826170 0.012347170 0.007742456 0.011812570 -0.002279193 0.003401625 0.001542683 -0.003937432 -0.000028211 0.005813583 0.011658531 0.013374252 -0.004121805 -0.010104831 0.002680056 0.006853134 -0.004686062 0.002366026 -0.003173719 -0.012155810 -0.010935088 -0.011203961 -0.009472960 0.000453093 -0.003571114 0.000967477 -0.000738616 0.007679027 0.005941045 -0.001409426 -0.002213418 -0.000633691 0.003505791 -0.007318352 -0.000015748 0.001043203 0.002590320 0.000595465 -0.001503364 0.000167874 0.001354799 0.001928703 0.000668671 -0.001541344 -0.001613198 -0.000763492 -0.002585668 -0.000244400 0.000995888 -0.000885933 -0.005419572 0.002046205 0.000925904 -0.000479794 -0.000530261 -0.001514243 0.000280751 0.000178275 0.006086934 -0.003541501 -0.000420195 0.000124947 -0.000925742 0.000087383 -0.002196987 0.000085368 -0.000173005 0.000272194 0.003279223 0.003987999 -0.004545080 -0.004903356 0.000771962 0.006159372 -0.000893241 -0.000444485 0.003135865 0.001262609 0.001624310 -0.005591339 -0.004249155 0.003398614 -0.000955619 0.001134077 -0.004308533 -0.011625011 0.009118239 0.009158196 0.037980597 0.007997553 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -597.783820189314 -597.783841186470 -0.000020997156 -597.783840648762 0.000000537708 -597.783841338946 -0.000000690184 -597.783841358621 -0.000000019675 -597.783841361269 -0.000000002648 -597.783841361475 -0.000000000206 -597.783841361516 -0.000000000041 -597.783841362 8 5.946394153507e+02 -3.291222143596e+03 1.148671033841e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889730. IVT= 115804 IEndB= 115804 NGot= 939524096 MDV= 812501947 LenX= 812501947 LenY= 812469822 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= 15931 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 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 -18.783867 -14.033119 -9.933247 -9.922991 -9.900160 -9.897991 -9.896138 -9.894053 -9.891416 -9.888189 -9.887811 -9.886844 -9.884984 -9.872089 -0.958479 -0.801790 -0.759277 -0.714161 -0.706179 -0.656133 -0.647548 -0.610339 -0.583179 -0.555928 -0.534741 -0.515364 -0.474794 -0.442425 -0.435180 -0.421707 -0.410055 -0.390822 -0.381814 -0.376548 -0.370661 -0.363699 -0.360725 -0.352839 -0.342053 -0.327263 -0.320107 -0.313386 -0.309343 -0.305871 -0.296881 -0.295367 -0.291073 -0.269830 -0.260403 -0.253212 -0.216930 -0.204027 -0.196586 -0.033731 -0.003867 0.029773 0.076242 0.087128 0.091755 0.096975 0.109921 0.113585 0.119847 0.123522 0.129386 0.142641 0.144971 0.150605 0.153006 0.161639 0.165202 0.170527 0.175462 0.178169 0.193892 0.197322 0.205866 0.209204 0.212325 0.222901 0.227118 0.229749 0.235082 0.239811 0.249424 0.257772 0.263403 0.274648 0.283867 0.296289 0.304657 0.313757 0.317492 0.329517 0.335557 0.347193 0.352743 0.371432 0.376617 0.387064 0.391731 0.408336 0.416014 0.426129 0.438248 0.445483 0.451058 0.463106 0.467930 0.490853 0.497975 0.510046 0.522811 0.537453 0.546044 0.553701 0.566270 0.590173 0.598321 0.599978 0.625030 0.640026 0.654116 0.670015 0.695648 0.703257 0.725578 0.747315 0.768272 0.819100 0.832013 0.881746 0.902173 0.926554 0.934307 0.944104 0.972363 0.989210 1.000772 1.008705 1.041585 1.059529 1.082244 1.100431 1.101445 1.111799 1.127310 1.145646 1.158058 1.167056 1.178242 1.187265 1.207979 1.227881 1.265866 1.291665 1.305538 1.370184 1.406280 1.445198 1.476703 1.481579 1.494316 1.632330 22.404303 22.542092 22.591124 22.606215 22.619599 22.651734 22.659288 22.674009 22.684973 22.713048 22.742367 22.772646 31.508338 41.461328 29.118678 22.047585 15.954079 15.958900 15.957497 15.955289 15.956136 15.957536 15.957606 15.957799 15.958111 15.955234 15.956289 15.955797 2.478384 1.854236 1.553004 1.501164 1.399115 1.471570 1.543598 1.346017 1.505998 1.387998 1.407254 1.419220 1.582201 1.034503 1.317018 1.163864 1.259069 1.322594 1.302260 1.143446 1.062936 1.236476 1.151199 1.346492 1.190339 1.144611 1.223482 1.429252 1.304053 1.312383 1.302423 1.196715 1.331608 1.225876 1.414499 1.426179 1.967126 1.973818 1.441193 1.804732 1.670069 2.519850 1.534442 1.215339 1.203639 1.122411 1.170285 1.045418 1.096235 1.059276 1.212614 1.195350 1.082646 1.347343 1.058837 1.273393 1.143146 1.163114 1.243833 1.170138 1.282570 1.370724 1.291210 1.281034 1.284422 1.342990 1.216554 1.313215 1.340844 1.359322 1.402896 1.413639 1.486961 1.408993 1.401209 1.425336 1.351860 1.389533 1.676723 1.702089 1.669535 1.508923 1.400440 1.472095 2.137172 1.659142 1.933173 2.183572 2.413484 2.187956 1.930824 2.234060 2.027358 1.938453 2.429433 2.270802 1.981537 1.790581 2.720989 2.278090 2.101169 2.251164 2.465156 2.215934 2.497556 2.246928 1.955101 2.233781 2.075141 1.899216 2.185631 1.901354 2.307763 2.091828 2.160311 2.486085 2.523736 3.042713 3.074294 2.890842 2.925878 2.889035 3.048616 3.104238 2.997919 2.723673 3.071420 3.019809 2.795553 2.690151 2.884892 2.657352 2.684667 2.699926 2.698766 2.712371 2.670935 2.688175 2.758203 2.776710 2.719675 2.926550 2.866880 2.804562 2.881308 3.265496 3.761127 2.941059 3.242460 4.567543 57.417105 57.416862 57.403475 57.403192 57.406967 57.400872 57.395257 57.383475 57.377616 57.391347 57.400017 57.396918 80.063585 105.852227 5.946394153507D+02 PT1510.700S 2018-04-17T17:49:25.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.428485 -0.053174 -0.158860 0.093855 0.430866 -0.456806 -0.470256 -0.570465 0.106542 -0.441541 -0.426674 -0.439830 -0.745217 -0.791356 0.205393 0.214113 0.228671 0.200735 0.207875 0.225104 0.264041 0.211244 0.206114 0.242935 0.208674 0.211155 0.214102 0.230766 0.233111 0.236081 0.208057 0.231068 0.372159 0.00000 -9.89799 -9.89614 -9.89405 -9.89142 -9.88819 -9.88781 -9.88684 -9.88498 -9.87209 -0.95848 -0.80179 -0.75928 -0.71416 -0.70618 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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 H 1S 2S 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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 H 1S|2S|16 H 1S|2S|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 1.13253 0.85925 0.96313 0.93766 1.09439 1.05491 1.22380 0.35353 0.38099 0.44989 1.16026 0.82971 0.92912 0.82601 0.89949 0.91085 0.93812 0.16776 0.15382 0.26193 1.17429 0.81402 0.71848 0.62119 0.86940 0.85882 0.90119 0.02137 0.04265 0.14352 1.17437 0.81383 0.72362 0.57649 0.85783 0.85839 0.85799 0.06850 -0.02005 0.01013 1.17445 0.81388 0.74550 0.44546 0.87279 0.86340 0.81803 -0.10996 -0.07031 0.04012 1.17432 0.81418 0.72449 0.63112 0.84635 0.88437 0.91871 0.06022 0.15635 0.24170 1.17429 0.81419 0.72077 0.65479 0.86353 0.91554 0.87737 0.10402 0.21036 0.11999 1.17422 0.81417 0.71986 0.67476 0.88953 0.87939 0.92076 0.11411 0.15393 0.21641 1.17448 0.81388 0.76890 0.39098 0.82709 0.90914 0.78762 0.03696 0.02415 0.12662 1.17429 0.81426 0.72292 0.62872 0.91390 0.86390 0.87868 0.21904 0.09892 0.12116 1.17440 0.81402 0.74173 0.60191 0.88064 0.89253 0.82108 0.06950 0.18775 0.23223 1.17427 0.81422 0.72295 0.64427 0.88149 0.87416 0.91473 0.12665 0.08528 0.19966 1.17428 0.81423 0.72467 0.70874 0.92458 0.92054 0.85036 0.23921 0.23553 0.13480 1.17423 0.81423 0.72403 0.72297 0.92678 0.87024 0.91412 0.23712 0.17555 0.21025 0.51662 0.27530 0.51514 0.27381 0.51362 0.25851 0.51435 0.28745 0.51457 0.28018 0.50942 0.27355 0.50815 0.21636 0.51435 0.27570 0.51523 0.27947 0.51895 0.24467 0.51307 0.27625 0.51017 0.27896 0.51450 0.27176 0.50984 0.26297 0.51032 0.26165 0.51009 0.25692 0.51151 0.28475 0.51048 0.25840 0.48643 0.15065 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.450094 -0.077072 -0.164957 0.078901 0.406641 -0.451804 -0.454859 -0.557130 0.140190 -0.435789 -0.415777 -0.437672 -0.726935 -0.769509 0.208081 0.211048 0.227875 0.198198 0.205248 0.217031 0.275491 0.209947 0.205299 0.236381 0.210683 0.210870 0.213732 0.227191 0.228033 0.232982 0.203738 0.231112 0.362925 0.00000 -4.08866856e-01 5.65580844e-02 2.03568079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0392 0.1438 0.5174 1.1698 -82.6573 -85.4558 -83.0500 -0.7338 -1.3166 0.8306 1.0637 -1.7347 0.6710 -0.7338 -1.3166 0.8306 27.3876 1.3757 -10.1234 -3.3975 -1.1161 -22.9264 13.3266 2.9103 0.5205 -4.1319 -2078.3415 -983.5650 -533.8005 27.8939 -122.0979 10.2016 -3.5780 -31.5672 -8.5980 -566.8611 -412.1977 -253.9290 -19.8167 6.1481 19.0189 0 -597.7838414 9.709E-9 7.152E-5 0.7908477,-1.2897288,0.4988811,-0.5455396,-0.9788607,0.6175638 C01 [X(C12H19N1O1)] -0.4088669 0.0565581 0.2035681 @ 0.000047687 -0.000314893 -0.000097681 0.000134058 0.000207355 -0.000094235 -0.000082922 0.000075069 0.000081317 0.000124353 -0.000125657 0.000183369 0.000060923 0.000079233 0.000044446 -0.000031453 -0.000028379 -0.000030739 -0.000073956 -0.000056721 0.000000154 0.000106668 0.000158840 0.000018128 -0.000125120 0.000017824 -0.000051447 0.000023577 -0.000010260 -0.000007823 -0.000069809 -0.000112649 -0.000088567 -0.000102645 0.000054050 -0.000014670 -0.000039784 0.000068016 -0.000160681 0.000055004 0.000001271 -0.000055543 0.000000847 0.000011068 -0.000043432 0.000012506 0.000009799 0.000013230 -0.000007651 -0.000012633 -0.000042375 0.000018537 0.000037988 -0.000020786 0.000019238 -0.000008738 -0.000026371 -0.000051102 -0.000021318 0.000029740 -0.000028120 -0.000051415 0.000008999 0.000018360 -0.000005039 -0.000012212 -0.000022201 -0.000026763 -0.000000067 0.000046165 -0.000018162 0.000006395 0.000025163 -0.000017966 0.000004096 -0.000005208 -0.000032758 0.000011492 -0.000011385 0.000046360 0.000050058 -0.000039638 -0.000036257 0.000049490 0.000073428 -0.000002962 0.000023781 0.000047351 0.000010349 0.000041255 -0.000026153 -0.000030984 0.000061576 -0.000005849 0.000016311 -0.000001334 -0.000090868 0.000120019 0.000120437 174.13449999999995 AuxInfo=1/0/N:13,14,10,12,7,11,6,8,3,5,9,4,2,1/E:(1,2)/CRV:6.3,10.3,11.3,13.2/rA:33ON2CCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s6;s2s4s8;s7;s5;s10s11;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000296252 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C12H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:13,14,10,12,7,11,6,8,3,5,9,4,2,1/E:(1,2)/CRV:6.3,10.3,11.3,13.2/rA:33ON2CCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s6;s2s4s8;s7;s5;s10s11;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5575.inp" -scrdir="/scratch/" chk=000296252-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 000296252 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000327 0.000081 0.035240 0.008538 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.294266e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 950.1278542814 178 412 178 53 53 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 33 33 33 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,10,12,7,11,6,8,3,5,9,4,2,1/E:(1,2)/CRV:6.3,10.3,11.3,13.2/rA:33ON2CCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s6;s2s4s8;s7;s5;s10s11;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485634 0.000000 4.986620 4.205463 0.000000 3.761519 2.434937 2.606189 0.000000 4.678369 3.544537 1.531290 1.550882 0.000000 4.002784 3.659906 1.554466 3.058832 2.511629 0.000000 6.351507 5.621766 1.551734 3.979856 2.570419 2.590293 0.000000 2.738346 2.517844 2.566167 2.635665 2.947955 1.550201 3.960402 0.000000 2.315581 1.314388 2.947020 1.549047 2.483701 2.540067 4.424066 1.518521 0.000000 6.659460 5.895294 2.571888 4.428736 2.905708 3.347738 1.543682 4.708625 4.899821 0.000000 5.588106 4.399056 2.528818 2.558989 1.362592 3.555214 2.873224 4.182464 3.583517 2.535190 0.000000 6.725750 5.695542 3.026174 3.986855 2.550240 4.069495 2.524224 5.107173 4.830919 1.544168 1.519376 0.000000 4.595267 3.410829 3.139300 1.568171 2.559341 3.778117 4.500271 3.211085 2.524805 5.324420 3.625572 4.946862 0.000000 4.198618 2.714894 3.973609 1.546700 2.584366 4.444988 5.153304 3.963629 2.557724 5.258564 2.907892 4.416562 2.508845 0.000000 5.332565 4.551525 1.111361 2.807369 2.155301 2.150241 2.156597 2.764620 3.239079 3.475157 3.268863 3.855217 2.735330 4.265647 0.000000 4.684314 4.573399 2.193155 4.055929 3.477009 1.107789 2.814934 2.181154 3.484128 3.778995 4.487916 4.781761 4.523143 5.502217 2.480475 0.000000 3.986502 3.740390 2.188617 3.472880 2.791690 1.107129 2.843509 2.183762 2.872938 3.074795 3.502968 3.842943 4.521734 4.617401 3.074592 1.785368 0.000000 6.664703 6.152879 2.184132 4.777845 3.497965 2.683644 1.107840 4.159645 4.950778 2.196174 3.927669 3.496943 5.219422 6.064613 2.600964 2.462300 2.946684 0.000000 7.156996 6.300221 2.182450 4.346466 2.980117 3.498477 1.108853 4.713078 5.065569 2.165907 3.154385 2.742600 4.576922 5.449663 2.347692 3.676235 3.898119 1.779395 0.000000 3.357564 3.147050 2.876898 2.977526 3.428841 2.179737 4.284286 1.109694 2.148176 5.306501 4.769152 5.716695 2.973109 4.387277 2.623654 2.452849 3.088065 4.412062 4.853540 0.000000 2.239212 2.646222 3.526483 3.551432 3.916292 2.202243 4.781823 1.102118 2.151009 5.403857 5.048938 5.905159 4.194941 4.695829 3.796883 2.569471 2.485674 4.830495 5.633672 1.777381 0.000000 6.106092 5.517417 2.819144 4.504137 3.134973 3.066189 2.184978 4.408643 4.656989 1.107700 2.882879 2.178133 5.607773 5.310560 3.867288 3.526817 2.453325 2.553976 3.088355 5.177334 4.913486 0.000000 7.711523 6.992273 3.529886 5.509812 3.971026 4.276032 2.190567 5.715758 5.995098 1.106653 3.487794 2.191921 6.325701 6.307395 4.312456 4.516685 3.981943 2.512299 2.518548 6.268897 6.370247 1.780281 0.000000 5.759723 4.452281 3.525885 2.766929 2.130051 4.441332 3.966415 4.815199 3.902139 3.506036 1.096688 2.229366 3.868433 2.487482 4.175752 5.444935 4.332072 5.023904 4.170339 5.419613 5.631817 3.767347 4.378141 0.000000 7.058902 6.064723 3.968726 4.640430 3.350685 4.789082 3.487668 5.778335 5.388973 2.191699 2.154789 1.108322 5.771499 4.801054 4.880285 5.539143 4.340332 4.351832 3.794236 6.512121 6.461955 2.454694 2.593849 2.452746 0.000000 7.641829 6.530075 3.580452 4.559206 3.165881 4.850934 2.885996 5.886334 5.606492 2.186828 2.167022 1.111642 5.252057 4.937700 4.178025 5.474472 4.785520 3.859750 2.659031 6.352101 6.770484 3.087574 2.456796 2.701044 1.769739 0.000000 4.785890 3.854370 2.840431 2.242754 2.843540 3.394163 4.186468 2.902916 2.777942 5.276042 4.073245 5.198001 1.103317 3.500965 2.127594 3.909443 4.328574 4.719908 4.251230 2.361971 3.907995 5.578031 6.222269 4.558250 6.127994 5.487659 0.000000 5.620246 4.341953 3.509921 2.198997 2.801700 4.491102 4.615205 4.188636 3.488550 5.386977 3.563168 4.807161 1.105165 2.755981 3.061888 5.218860 5.200045 5.444902 4.448137 3.965807 5.218817 5.856508 6.305380 3.704989 5.655296 4.887942 1.786842 0.000000 4.435736 3.314923 4.140581 2.203506 3.517628 4.533510 5.563497 3.629728 2.790599 6.356789 4.537331 5.938031 1.104954 2.708790 3.731790 5.261263 5.251205 6.238123 5.676130 3.302034 4.444200 6.556204 7.383149 4.612928 6.688338 6.274066 1.784968 1.794079 0.000000 3.997369 2.578567 4.783244 2.186363 3.532787 5.071886 6.087229 4.273472 2.796532 6.295583 4.001421 5.513420 2.729908 1.102232 4.938347 6.087151 5.308677 6.936826 6.387539 4.575285 4.881095 6.295216 7.361585 3.569322 5.887650 6.025660 3.745999 3.100655 2.462467 0.000000 5.295702 3.810975 4.300788 2.187482 2.849816 5.088811 5.288653 4.802457 3.515254 5.357965 2.858900 4.293359 2.738276 1.105285 4.506827 6.112506 5.308468 6.294467 5.376693 5.122642 5.639649 5.606540 6.324669 2.245465 4.691977 4.582312 3.778285 2.521548 3.037659 1.791411 0.000000 4.110644 2.729764 4.279832 2.208071 2.861760 4.585355 5.323243 4.227278 2.831561 5.133183 2.864907 4.250861 3.496447 1.102996 4.812816 5.688753 4.489148 6.224042 5.756872 4.879876 4.805224 5.018954 6.163144 2.291810 4.394741 4.920791 4.394142 3.782405 3.734009 1.775492 1.798548 0.000000 0.991447 1.938103 5.851794 4.370817 5.376975 4.933907 7.201781 3.709572 3.077950 7.393096 6.160662 7.337202 5.231469 4.490310 6.227124 5.651077 4.825748 7.567213 8.000023 4.308852 3.217835 6.807370 8.447466 6.179654 7.566795 8.264368 5.554374 6.209113 4.943778 4.134081 5.587937 4.286028 0.000000 C12H19NO 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 0 174.13449999999995 AuxInfo=1/0/N:13,14,10,12,7,11,6,8,3,5,9,4,2,1/E:(1,2)/CRV:6.3,10.3,11.3,13.2/rA:33ON2CCC3CCCC3CC3CCCHHHHHHHHHHHHHHHHHHH/rB:s1;;;s3s4;s3;s3;s6;s2s4s8;s7;s5;s10s11;s4;s4;s3;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0803054 0.5044038 0.4372793 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= 7503 NPrTT= 37479 LenC2= 7160 LenP2D= 24472. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.16D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 177 177 177 177 177 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -597.482357946157 -597.558258948986 -0.075901002830 -597.745649464969 -0.187390515983 -597.755509202332 -0.009859737363 -597.782416848387 -0.026907646056 -597.783621444310 -0.001204595922 -597.783817451599 -0.000196007290 -597.783833481246 -0.000016029647 -597.783886223155 -0.000052741909 -597.783886084291 0.000000138864 -597.783886557312 -0.000000473022 -597.783886650577 -0.000000093265 -597.783886674959 -0.000000024382 -597.783886678544 -0.000000003585 -597.783886678584 -0.000000000040 -597.783886678589 -0.000000000005 -597.783886678597 -0.000000000008 -597.783886679 17 5.946392136987e+02 -3.291221909452e+03 1.148670954793e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890030. IVT= 116104 IEndB= 116104 NGot= 939524096 MDV= 812501647 LenX= 812501647 LenY= 812469522 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= 15931 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129783530. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 6.62D-15 1.00D-09 XBig12= 2.11D+02 7.01D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 6.62D-15 1.00D-09 XBig12= 5.31D+01 1.84D+00. 99 vectors produced by pass 2 Test12= 6.62D-15 1.00D-09 XBig12= 8.82D-02 4.36D-02. 99 vectors produced by pass 3 Test12= 6.62D-15 1.00D-09 XBig12= 3.58D-05 6.75D-04. 46 vectors produced by pass 4 Test12= 6.62D-15 1.00D-09 XBig12= 1.93D-09 4.85D-06. 3 vectors produced by pass 5 Test12= 6.62D-15 1.00D-09 XBig12= 9.61D-14 2.41D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 445 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.154 5.972 129.836 3.325 -4.817 116.541 265.643 23.438 218.570 13.394 -15.646 214.839 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2025.600S 2018-04-17T17:58:09.000+02:00 -18.78387 -14.03312 -9.93325 -9.92299 -9.90017 -9.89800 -9.89614 -9.89405 -9.89142 -9.88819 -9.88781 -9.88685 -9.88498 -9.87209 -0.95848 -0.80179 -0.75928 -0.71416 -0.70618 -0.65613 -0.64755 -0.61034 -0.58318 -0.55593 -0.53474 -0.51537 -0.47480 -0.44243 -0.43518 -0.42171 -0.41006 -0.39082 -0.38181 -0.37655 -0.37066 -0.36370 -0.36072 -0.35284 -0.34205 -0.32726 -0.32011 -0.31339 -0.30934 -0.30587 -0.29688 -0.29537 -0.29107 -0.26983 -0.26040 -0.25321 -0.21693 -0.20403 -0.19659 -0.03373 -0.00387 0.02977 0.07624 0.08712 0.09175 0.09698 0.10992 0.11358 0.11985 0.12352 0.12938 0.14264 0.14497 0.15060 0.15300 0.16164 0.16520 0.17053 0.17546 0.17817 0.19389 0.19732 0.20587 0.20920 0.21232 0.22290 0.22712 0.22975 0.23508 0.23981 0.24942 0.25777 0.26341 0.27465 0.28387 0.29628 0.30466 0.31376 0.31749 0.32952 0.33556 0.34720 0.35273 0.37142 0.37661 0.38706 0.39172 0.40834 0.41601 0.42613 0.43824 0.44549 0.45105 0.46310 0.46793 0.49085 0.49797 0.51004 0.52281 0.53745 0.54604 0.55369 0.56626 0.59018 0.59833 0.59998 0.62504 0.64002 0.65412 0.67001 0.69563 0.70324 0.72556 0.74731 0.76827 0.81910 0.83201 0.88175 0.90217 0.92655 0.93430 0.94410 0.97236 0.98921 1.00077 1.00870 1.04159 1.05953 1.08224 1.10043 1.10145 1.11180 1.12731 1.14565 1.15806 1.16706 1.17824 1.18726 1.20798 1.22788 1.26587 1.29165 1.30554 1.37018 1.40629 1.44520 1.47671 1.48158 1.49432 1.63233 22.40430 22.54209 22.59112 22.60621 22.61960 22.65173 22.65929 22.67401 22.68497 22.71304 22.74236 22.77264 31.50834 41.46133 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 O N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.450100 -0.077063 -0.165002 0.079001 0.406398 -0.451752 -0.454788 -0.557166 0.140221 -0.435785 -0.415721 -0.437643 -0.726936 -0.769508 0.208090 0.211048 0.227884 0.198191 0.205235 0.217030 0.275498 0.209949 0.205294 0.236358 0.210688 0.210873 0.213731 0.227191 0.228032 0.232986 0.203730 0.231113 0.362926 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 O N C C C C C C C C C C C C -0.087174 -0.077063 0.043088 0.079001 0.406398 -0.012820 -0.051362 -0.064638 0.140221 -0.020543 -0.179363 -0.016082 -0.057983 -0.101679 0.00000 4.11713266e-01 -6.05817771e-02 1.96625769e-01 1.64154252e+02 5.97161436e+00 1.29836470e+02 3.32507165e+00 -4.81656080e+00 1.16541232e+02 -13.7933 -11.3667 -0.0008 -0.0003 0.0000 14.6146 42.3983 82.3505 145.5413 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 42.1731 82.3437 145.5382 166.5791 202.5940 207.0776 238.5224 255.3886 277.6246 297.9586 309.6815 322.2687 332.3356 343.0951 380.7931 385.6322 426.2511 455.2099 493.1026 517.6526 531.5491 596.8614 636.6093 676.4179 722.5684 768.8101 808.2806 824.4783 829.5338 860.4645 868.1568 879.4216 924.1436 942.5753 953.7534 968.6664 1002.5163 1009.6080 1037.7741 1041.2448 1080.6380 1096.5727 1104.3119 1126.8177 1145.0701 1149.0599 1173.1126 1184.9422 1203.3170 1215.3453 1235.8210 1258.1832 1285.1799 1301.6192 1309.8471 1321.2100 1328.2598 1336.2115 1340.5861 1348.2979 1371.9535 1373.8581 1396.6060 1455.5666 1457.4843 1464.0290 1466.2769 1467.2199 1471.9879 1473.1280 1479.0174 1493.5523 1596.2082 1671.9806 2944.8214 2947.5690 2972.1701 2973.8644 2979.1370 2982.4761 2983.8729 2993.6786 3006.9165 3026.7694 3041.3105 3045.7829 3080.2974 3080.8016 3087.9017 3089.9236 3103.4535 3125.7321 3567.7057 4.6574 2.7826 2.7315 2.4725 1.5742 2.8928 1.8117 2.5999 2.3075 1.7199 4.0317 1.3089 3.4100 2.7268 2.4259 2.0731 1.4704 2.6321 2.9091 3.9514 3.0082 3.9513 3.0882 3.0093 2.4805 2.7808 1.6653 1.7999 2.8952 2.1654 3.8313 1.6098 1.8796 1.7145 2.1101 2.1906 1.3576 1.6347 2.3102 2.2823 1.8604 1.7356 1.8465 1.2871 2.3768 1.6384 1.6433 1.7694 1.9057 1.4560 2.1389 1.2524 1.3205 1.5121 1.3681 1.4884 1.8203 1.3911 1.4264 1.4964 1.5470 1.2473 1.2012 1.0858 1.0701 1.0865 1.0720 1.0800 1.0489 1.0918 1.0542 1.0565 7.7758 7.3912 1.0784 1.0649 1.0673 1.0628 1.0600 1.0638 1.0368 1.0365 1.0919 1.0989 1.1024 1.1030 1.0949 1.0982 1.0992 1.0987 1.0989 1.0897 1.0673 0.0049 0.0111 0.0341 0.0404 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