Gaussian 09 GINC-KIMIK2064 CBGUSER 000103659 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,13,9,6,7,5,8,3,12,4,2,1/E:(1,2)/CRV:10.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s3;s5s8;s4;s4;s1s2s8;s1;s3;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27266.inp" -scrdir="/scratch/" chk=000103659.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000103659 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 12 13 12 4 6 8 14 7 10 11 6 7 9 15 16 17 18 19 9 12 20 21 22 23 24 25 26 27 28 29 30 31 1.3635 1.4311 1.2235 1.564 1.539 1.5464 1.0936 1.5535 1.5412 1.5349 1.5248 1.5434 1.5416 1.0919 1.0948 1.0932 1.0966 1.0953 1.539 1.5009 1.0935 1.096 1.095 1.0958 1.0938 1.0961 1.0953 1.0962 1.0943 1.0932 1.0941 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 4 4 4 6 6 8 3 3 3 7 7 10 6 6 6 7 7 9 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 9 9 12 5 5 5 8 8 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 1 1 1 29 29 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 6 8 14 8 14 14 7 10 11 10 11 11 7 9 15 9 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 12 20 12 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 8 8 29 30 31 30 31 31 115.4423 101.8806 111.1089 113.2051 100.685 114.0696 114.5518 101.6423 110.7524 114.4203 110.991 111.6028 107.4333 102.0489 101.8121 115.5711 109.5684 113.3025 113.4006 93.3428 114.1312 114.3573 112.973 113.1885 108.3922 103.4677 111.2758 113.1377 109.823 111.4502 107.6765 102.7434 110.9361 112.2822 112.4093 112.4365 106.1812 103.0444 110.1282 111.6678 112.2186 111.7011 108.0767 110.7157 112.7045 110.907 107.4764 107.7966 107.0176 110.9013 110.8973 112.5319 107.8249 108.2097 106.2466 126.4132 109.5335 124.0532 108.1155 110.2522 110.2329 108.735 108.726 110.7119 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 12 12 12 6 6 6 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 3 3 3 10 10 10 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 7 7 7 10 10 10 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 12 12 12 20 20 20 3 3 9 9 20 20 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 2 8 29 30 31 7 10 11 7 10 11 7 10 11 5 16 17 5 16 17 5 16 17 9 12 20 9 12 20 9 12 20 5 18 19 5 18 19 5 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 8 21 22 8 21 22 8 21 22 5 21 22 5 21 22 5 21 22 1 2 1 2 1 2 0.0026 179.9801 179.9951 61.2497 -61.2815 35.9824 -81.9995 156.4059 -70.5354 171.4827 49.8882 158.9148 40.9329 -80.6616 -56.8259 -173.8629 60.5232 57.6439 -59.3931 174.9929 -179.1675 63.7954 -61.8185 69.5597 -170.109 -51.4742 -37.7427 82.5886 -158.7766 -160.5961 -40.2648 78.37 -0.2174 -118.0871 120.5303 117.5927 -0.277 -121.6596 -122.6013 119.529 -1.8536 -64.0609 56.355 176.318 -176.1794 -55.7635 64.1994 61.5574 -178.0266 -58.0637 53.9351 173.7071 -67.4364 168.654 -71.574 47.2826 -69.4635 50.3085 169.1651 56.649 174.6549 -61.675 -56.5873 61.4186 -174.9113 -179.946 -61.94 61.73 -36.0184 82.8597 -157.9034 71.3201 -169.8018 -50.5649 -160.9425 -42.0644 77.1725 34.7277 -85.1613 154.7585 -72.7703 167.3407 47.2605 159.547 39.658 -80.4221 2.0914 120.5294 -117.9164 -117.2185 1.2195 122.7737 123.0196 -118.5424 3.0118 -176.862 3.1162 -62.454 117.5241 60.88 -119.1418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6250 LenP2D= 21565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.12D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00265 0.00321 0.00347 0.00842 0.01276 0.01747 0.02192 0.02343 0.02657 0.02996 0.03260 0.03981 0.04216 0.04414 0.04528 0.04661 0.04787 0.04945 0.05135 0.05246 0.05315 0.05331 0.05449 0.05502 0.05565 0.05613 0.05892 0.06343 0.06400 0.06653 0.06914 0.07419 0.07699 0.07794 0.09200 0.09846 0.10442 0.10745 0.10977 0.11757 0.13972 0.14377 0.15789 0.15997 0.16002 0.16008 0.16011 0.16126 0.16149 0.16345 0.16419 0.20717 0.22334 0.23617 0.23713 0.24901 0.25542 0.25831 0.26561 0.27907 0.28399 0.28557 0.29309 0.29959 0.31400 0.34069 0.34088 0.34109 0.34142 0.34159 0.34207 0.34222 0.34247 0.34283 0.34333 0.34339 0.34359 0.34397 0.34419 0.34442 0.34621 0.34663 0.34933 0.40500 0.49074 0.84336 RFO step: Lambda=-7.25316646D-09. 1 2 0.00014748 0.00000002 0.00000005 0.00000004 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.65392 2.80128 2.36845 2.98465 2.94374 2.94592 2.08342 2.99822 2.93266 2.92749 2.93803 2.94443 2.94198 2.08440 2.08353 2.08453 2.09116 2.09062 3.00453 2.87010 2.08214 2.08807 2.08636 2.09189 2.08725 2.09122 2.09210 2.09101 2.08758 2.07707 2.08460 2.08486 2.01872 1.78451 1.91618 1.97748 1.76452 2.02530 1.97587 1.76986 1.91346 1.99887 1.94293 1.95762 1.88060 1.77317 1.77155 2.02903 1.90364 1.98885 1.97536 1.64379 1.96326 1.98656 1.98980 1.97430 1.89838 1.81748 1.93309 1.95397 1.92987 1.95484 1.87553 1.79349 1.97366 1.96873 1.94498 1.92548 1.85915 1.79452 1.93629 1.96838 1.94250 1.94464 1.87831 1.93518 1.95648 1.92835 1.88154 1.88141 1.87808 1.94337 1.91914 1.96626 1.87805 1.88689 1.86641 2.13035 1.91933 2.23343 1.82882 1.92532 1.92764 1.93973 1.93994 1.90190 -0.02262 3.10692 -3.12528 1.06883 -1.03476 0.61716 -1.43816 2.72905 -1.24520 2.98266 0.86669 2.80989 0.75456 -1.36141 -0.98187 -3.04396 1.06990 0.99568 -1.06642 3.04744 3.14029 1.07819 -1.09113 1.24159 -2.94271 -0.83152 -0.63420 1.46469 -2.70731 -2.81260 -0.71371 1.39747 0.00045 -2.07439 2.11585 2.03431 -0.04053 -2.13347 -2.14013 2.06822 -0.02473 -1.20986 0.89386 2.98847 3.12929 -1.05017 1.04444 0.97595 3.07968 -1.10890 0.96468 3.04459 -1.15861 2.96957 -1.23371 0.84627 -1.16926 0.91065 2.99063 0.97361 3.01382 -1.08824 -0.98929 1.05093 -3.05114 -3.14038 -1.10016 1.08096 -0.61761 1.45944 -2.73243 1.24357 -2.96257 -0.87125 -2.81364 -0.73659 1.35473 0.61463 -1.46356 2.71106 -1.24765 2.95735 0.84878 2.80196 0.72377 -1.38480 0.01301 2.08687 -2.09973 -2.10555 -0.03169 2.06489 2.11617 -2.09316 0.00342 2.87768 -0.27687 -1.39545 1.73319 0.70549 -2.44906 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00013 -0.00016 -0.00005 -0.00018 -0.00011 -0.00023 -0.00020 -0.00032 2.65385 2.80134 2.36845 2.98463 2.94372 2.94597 2.08340 2.99823 2.93267 2.92750 2.93801 2.94444 2.94202 2.08440 2.08352 2.08454 2.09116 2.09061 3.00451 2.87006 2.08211 2.08809 2.08635 2.09189 2.08725 2.09122 2.09210 2.09101 2.08758 2.07707 2.08460 2.08485 2.01874 1.78451 1.91617 1.97753 1.76455 2.02525 1.97584 1.76984 1.91347 1.99891 1.94290 1.95761 1.88061 1.77315 1.77153 2.02902 1.90368 1.98886 1.97536 1.64379 1.96327 1.98659 1.98983 1.97429 1.89833 1.81750 1.93307 1.95397 1.92988 1.95485 1.87552 1.79348 1.97371 1.96877 1.94487 1.92541 1.85924 1.79453 1.93626 1.96841 1.94255 1.94462 1.87826 1.93516 1.95647 1.92836 1.88154 1.88142 1.87808 1.94338 1.91915 1.96627 1.87804 1.88688 1.86639 2.13035 1.91926 2.23349 1.82879 1.92528 1.92759 1.93976 1.93996 1.90195 -0.02269 3.10673 -3.12544 1.06866 -1.03494 0.61719 -1.43809 2.72908 -1.24520 2.98269 0.86668 2.80989 0.75460 -1.36141 -0.98190 -3.04404 1.06986 0.99564 -1.06649 3.04741 3.14021 1.07807 -1.09121 1.24171 -2.94269 -0.83132 -0.63409 1.46469 -2.70713 -2.81243 -0.71366 1.39771 0.00042 -2.07444 2.11584 2.03427 -0.04059 -2.13350 -2.14019 2.06814 -0.02477 -1.20993 0.89379 2.98840 3.12927 -1.05020 1.04441 0.97594 3.07966 -1.10891 0.96469 3.04460 -1.15862 2.96956 -1.23371 0.84626 -1.16929 0.91062 2.99059 0.97360 3.01384 -1.08828 -0.98933 1.05092 -3.05120 -3.14039 -1.10015 1.08092 -0.61759 1.45944 -2.73242 1.24357 -2.96259 -0.87126 -2.81360 -0.73657 1.35476 0.61474 -1.46351 2.71117 -1.24753 2.95741 0.84890 2.80204 0.72379 -1.38472 0.01288 2.08674 -2.09989 -2.10568 -0.03182 2.06473 2.11603 -2.09330 0.00326 2.87762 -0.27705 -1.39556 1.73295 0.70529 -2.44938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000004 0.000785 0.000147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.029995e-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 1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 13 13 13 12 13 12 4 6 8 14 7 10 11 6 7 9 15 16 17 18 19 9 12 20 21 22 23 24 25 26 27 28 29 30 31 1.4044 1.4824 1.2533 1.5794 1.5578 1.5589 1.1025 1.5866 1.5519 1.5492 1.5547 1.5581 1.5568 1.103 1.1026 1.1031 1.1066 1.1063 1.5899 1.5188 1.1018 1.105 1.1041 1.107 1.1045 1.1066 1.1071 1.1065 1.1047 1.0991 1.1031 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 4 4 4 6 6 8 3 3 3 7 7 10 6 6 6 7 7 9 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 9 9 12 5 5 5 8 8 21 4 4 4 23 23 24 4 4 4 26 26 27 1 1 2 1 1 1 29 29 30 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 13 6 8 14 8 14 14 7 10 11 10 11 11 7 9 15 9 15 15 5 16 17 16 17 17 5 18 19 18 19 19 9 12 20 12 20 20 8 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 8 8 29 30 31 30 31 31 115.6641 102.2448 109.7892 113.3015 101.0997 116.0412 113.209 101.4058 109.6333 114.5269 111.3214 112.1633 107.7504 101.5951 101.5022 116.2548 109.0707 113.953 113.18 94.1821 112.4867 113.8218 114.007 113.1192 108.7694 104.1339 110.758 111.9543 110.5732 112.004 107.4599 102.7593 113.0823 112.8 111.4392 110.3219 106.5214 102.8183 110.9413 112.7798 111.2969 111.4194 107.6191 110.8776 112.098 110.4864 107.8044 107.797 107.606 111.3467 109.9588 112.6581 107.6045 108.1108 106.9376 122.0601 109.9693 127.9664 104.7835 110.3125 110.4457 111.1382 111.1503 108.9708 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 12 12 12 6 6 6 8 8 8 14 14 14 4 4 4 8 8 8 14 14 14 4 4 4 6 6 6 14 14 14 3 3 3 10 10 10 11 11 11 3 3 3 7 7 7 11 11 11 3 3 3 7 7 7 10 10 10 7 7 7 9 9 9 15 15 15 6 6 6 9 9 9 15 15 15 6 6 6 7 7 7 15 15 15 3 3 3 12 12 12 20 20 20 3 3 9 9 20 1 1 1 1 1 3 3 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 12 12 13 13 13 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 2 8 29 30 31 7 10 11 7 10 11 7 10 11 5 16 17 5 16 17 5 16 17 9 12 20 9 12 20 9 12 20 5 18 19 5 18 19 5 18 19 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 8 21 22 8 21 22 8 21 22 5 21 22 5 21 22 5 21 22 1 2 1 2 1 -1.2962 178.0132 -179.0654 61.2396 -59.2874 35.3606 -82.4007 156.3629 -71.3448 170.8939 49.6575 160.9946 43.2333 -78.0032 -56.2567 -174.4061 61.3009 57.0481 -61.1012 174.6057 179.9252 61.7758 -62.5172 71.1378 -168.6047 -47.6429 -36.337 83.9205 -155.1177 -161.1501 -40.8926 80.0692 0.0258 -118.8539 121.2294 116.5576 -2.3221 -122.2388 -122.6202 118.5 -1.4166 -69.3201 51.2147 171.2268 179.2951 -60.1701 59.842 55.9177 176.4524 -63.5355 55.2723 174.4422 -66.3835 170.1437 -70.6864 48.4878 -66.9935 52.1764 171.3506 55.7835 172.6795 -62.3516 -56.6822 60.2137 -174.8173 -179.9304 -63.0345 61.9345 -35.3862 83.6196 -156.5567 71.2512 -169.7429 -49.9192 -161.2094 -42.2036 77.6201 35.2157 -83.8557 155.3324 -71.4851 169.4435 48.6316 160.5402 41.4687 -79.3431 0.7457 119.5689 -120.3056 -120.6391 -1.816 118.3096 121.2474 -119.9295 0.1961 164.8787 -15.8637 -79.9533 99.3043 40.4216 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 164.11649999999997 AuxInfo=1/0/N:10,11,13,9,6,7,5,8,3,12,4,2,1/E:(1,2)/CRV:10.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s3;s5s8;s4;s4;s1s2s8;s1;s3;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310125 0.000000 3.706777 2.773027 0.000000 4.902784 4.309814 1.564022 0.000000 4.228257 4.065957 2.228752 2.431493 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3.610590 3.305552 4.882939 4.229691 2.744381 3.768308 4.313933 3.725132 2.449453 2.375784 1.782803 0.000000 6.344780 5.444698 2.886496 2.204136 4.422797 3.760272 3.560662 4.239464 5.074809 1.106978 2.717785 5.235744 7.527830 2.639522 5.324217 4.630078 3.522402 3.672253 4.260078 4.357183 5.996253 5.533183 0.000000 6.531125 5.360695 2.755618 2.217661 3.513621 2.803784 2.863641 4.255974 4.625939 1.104524 3.491471 5.275228 7.706804 2.879441 4.165788 3.727390 2.153358 2.600108 3.832268 4.739447 5.427623 5.231147 1.786922 0.000000 7.091321 6.435386 3.526461 2.198889 4.119722 3.987522 2.837305 4.754649 5.068863 1.106628 2.775530 6.044860 8.420923 3.804125 4.806829 5.048086 3.624729 2.547493 3.376045 4.871147 6.065403 5.323939 1.788538 1.784380 0.000000 4.993169 5.081892 2.870616 2.207752 4.415517 4.308286 3.565645 3.269263 4.297425 2.817533 1.107094 4.370474 6.295173 2.923226 5.473014 5.094692 4.709160 4.269243 3.702163 2.721655 5.299776 4.366986 2.575132 3.814795 3.234067 0.000000 6.077949 6.252993 3.576393 2.189641 4.262617 4.607113 2.933857 4.054446 4.482073 2.672240 1.106515 5.455041 7.503927 4.018238 5.134394 5.597921 4.841144 3.391472 2.757591 3.614818 5.584264 4.307859 2.937646 3.726134 2.480343 1.786345 0.000000 4.489518 5.123163 2.974747 2.222341 3.607163 4.118139 2.798997 2.756296 3.229102 3.492133 1.104697 4.114286 5.940749 3.585504 4.555678 4.909678 4.740521 3.720615 2.481099 2.064246 4.273373 2.922156 3.783631 4.385928 3.754098 1.790634 1.776782 0.000000 2.058406 3.791745 5.814574 6.965651 6.425709 6.362664 7.309040 4.451074 5.009480 8.261986 6.924482 3.323255 1.099140 5.928135 7.026680 5.899040 7.417270 8.350187 7.398240 4.391185 4.592377 5.220175 8.307411 8.561439 9.128259 6.809096 7.964070 6.302831 0.000000 2.132981 2.715886 5.152125 6.492114 6.275667 5.781429 7.125701 4.143562 5.118724 7.552888 6.605177 2.744240 1.103121 4.953134 6.998505 5.247497 6.718784 8.095755 7.452756 4.253056 4.834529 5.625024 7.432151 7.763468 8.530678 6.300910 7.699540 6.254786 1.816445 0.000000 2.134757 2.707228 5.250882 6.629968 5.727224 5.430726 6.874336 4.116057 4.548090 7.803742 6.992093 2.732200 1.103259 5.344500 6.207158 4.720653 6.415978 7.801567 7.188996 4.505650 3.908150 5.093775 7.926002 7.872079 8.755765 6.963601 8.073155 6.552162 1.816691 1.795922 0.000000 1.5680964 0.4800487 0.4665329 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6555 NPrTT= 32712 LenC2= 6230 LenP2D= 21416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.28D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.295807484644 -579.414256575270 -0.118449090626 -579.523755500974 -0.109498925704 -578.667574349546 0.856181151428 -579.545784795166 -0.878210445620 -579.638875736590 -0.093090941424 -579.640945568610 -0.002069832020 -579.641160092949 -0.000214524339 -579.641186055444 -0.000025962495 -579.641485478232 -0.000299422788 -579.641485497883 -0.000000019651 -579.641485694089 -0.000000196205 -579.641485821171 -0.000000127083 -579.641485846742 -0.000000025571 -579.641485847076 -0.000000000334 -579.641485847087 -0.000000000011 -579.641485847106 -0.000000000019 -579.641485847 17 5.775632999654e+02 -3.112298372007e+03 1.074557501647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83222994e-01 -3.43497813e-01 5.10005728e-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 8 8 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 0.001672304 -0.008308644 0.017371494 0.021662190 0.020087276 -0.036842348 -0.002626733 0.010546919 -0.006392119 -0.003981522 0.005439299 0.003682081 -0.004750128 -0.015039338 0.002124093 0.000730905 -0.001265431 -0.006782739 -0.000086215 -0.009153474 -0.001054890 -0.006031021 0.013545328 -0.002080038 -0.003230216 -0.014581735 0.005664504 0.002235466 0.001329919 -0.001271646 0.002025871 0.001354895 0.000899054 -0.032158404 -0.009629283 0.020503012 0.024287930 0.000832431 -0.002604571 0.002635206 0.006057497 0.001032133 -0.000115703 -0.007929376 -0.000778253 0.004788776 0.001519714 -0.003125060 -0.004231543 0.001111440 -0.004092085 -0.005911391 -0.001766699 -0.002188083 -0.001631575 -0.001262770 0.006528020 -0.001286843 0.001485133 0.007235802 0.005005103 -0.002372420 0.000528746 0.000293076 -0.003224503 0.005517446 0.000639427 0.007382470 -0.000749316 0.000695144 -0.003190794 -0.006571321 -0.005526125 -0.001125371 0.003630305 0.001943416 0.007565396 0.000547060 -0.006439001 0.000155653 0.001141977 0.005199042 -0.002906050 0.004493493 -0.000307622 -0.003017341 0.005713524 0.002243855 0.005826336 -0.004597551 0.002256332 0.000533519 -0.007482723 0.036842348 0.008501369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -579.651923797452 -579.652099620728 -0.000175823276 -579.652100121545 -0.000000500816 -579.652099463161 0.000000658384 -579.652324927431 -0.000225464270 -579.652324830598 0.000000096833 -579.652325213983 -0.000000383386 -579.652325298876 -0.000000084892 -579.652325354697 -0.000000055821 -579.652325355999 -0.000000001302 -579.652325356038 -0.000000000039 -579.652325356040 -0.000000000002 -579.652325356 12 5.766960409588e+02 -3.081755112971e+03 1.059869621686e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502511. IVT= 103272 IEndB= 103272 NGot= 402653184 MDV= 306479322 LenX= 306479322 LenY= 306451325 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 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 -18.801387 -18.755269 -10.020306 -9.946770 -9.911262 -9.908447 -9.897456 -9.897305 -9.896647 -9.883714 -9.880710 -9.879463 -9.877200 -1.001036 -0.923282 -0.794416 -0.709667 -0.682420 -0.645752 -0.633578 -0.607969 -0.589898 -0.546441 -0.494767 -0.489469 -0.458595 -0.448780 -0.441875 -0.417198 -0.409834 -0.399359 -0.390543 -0.374118 -0.368854 -0.361057 -0.347811 -0.337313 -0.333078 -0.316315 -0.308296 -0.302229 -0.299067 -0.294091 -0.279031 -0.277243 -0.263732 -0.259011 -0.256454 -0.251202 -0.219871 -0.041783 0.044883 0.076496 0.087564 0.092775 0.100036 0.108999 0.113320 0.119527 0.131156 0.136332 0.139220 0.140121 0.147671 0.154128 0.156158 0.169086 0.172187 0.175088 0.175746 0.186132 0.189609 0.198447 0.205962 0.208795 0.220711 0.232589 0.240630 0.242576 0.247871 0.253463 0.255638 0.271912 0.286770 0.295386 0.298681 0.304280 0.318634 0.321112 0.341224 0.344611 0.352870 0.361735 0.371051 0.382998 0.398567 0.410665 0.428500 0.436682 0.442623 0.449096 0.457364 0.473085 0.483492 0.486421 0.500319 0.514090 0.519971 0.539432 0.563390 0.577889 0.583374 0.634742 0.663163 0.684385 0.695934 0.739408 0.774516 0.795487 0.813081 0.835377 0.848927 0.871375 0.886315 0.934567 0.957766 0.965389 0.990077 1.015803 1.030607 1.050565 1.056474 1.069265 1.088443 1.093384 1.109248 1.119152 1.148067 1.155381 1.158999 1.194570 1.204306 1.229229 1.259033 1.277412 1.317374 1.329520 1.368793 1.431049 1.464011 1.532111 1.670057 1.747371 22.413088 22.507274 22.514883 22.566059 22.639755 22.650677 22.664999 22.679722 22.690530 22.705921 22.719682 41.512358 41.558551 29.115989 29.116942 15.956318 15.958495 15.955983 15.960708 15.959140 15.957373 15.957867 15.957275 15.956374 15.956148 15.956135 2.486890 2.823793 1.272851 1.407200 1.489533 1.526638 1.414494 1.367007 1.431258 1.526179 1.562945 1.462147 1.197982 1.300266 1.082037 1.230812 1.169568 1.917921 1.343492 1.005484 1.030816 1.353906 1.335063 1.125663 1.120649 1.131259 1.321471 1.333853 1.960492 1.272030 1.389402 1.354801 1.371220 1.328290 1.634251 2.122838 2.378771 2.284206 1.960002 1.154419 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57.387581 105.849214 105.840039 5.766960409588D+02 PT2467.500S 2017-07-29T12:37:02.000+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 O O 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 -0.232170 -0.208877 -0.283023 0.464631 -0.096412 -0.573947 -0.578986 -0.212918 -0.514836 -0.804587 -0.810174 0.155762 -0.525719 0.278700 0.239995 0.255577 0.231287 0.235832 0.209691 0.279238 0.249607 0.213085 0.217530 0.225344 0.214716 0.218187 0.218141 0.220602 0.236618 0.239556 0.237550 0.00000 -9.90845 -9.89746 -9.89731 -9.89665 -9.88371 -9.88071 -9.87946 -9.87720 -1.00104 -0.92328 -0.79442 -0.70967 -0.68242 -0.64575 -0.63358 -0.60797 -0.58990 -0.54644 -0.49477 -0.48947 -0.45860 -0.44878 -0.44188 -0.41720 -0.40983 -0.39936 -0.39054 -0.37412 -0.36885 -0.36106 -0.34781 -0.33731 -0.33308 -0.31632 -0.30830 -0.30223 -0.29907 -0.29409 -0.27903 -0.27724 -0.26373 -0.25901 -0.25645 -0.25120 -0.21987 -0.04178 0.04488 0.07650 0.08756 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0.05911 -0.01042 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 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 H 1S 2S 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 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 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 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 H 1S|2S|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 1.13243 0.85925 0.95292 0.89546 0.97464 1.25528 1.17925 0.16034 0.47371 0.38870 1.13253 0.85916 0.97588 0.85541 1.29547 1.01713 1.06550 0.42630 0.36932 0.23789 1.17439 0.81401 0.72136 0.63855 0.84627 0.90151 0.84740 0.03524 0.24274 0.06082 1.17442 0.81400 0.72528 0.48647 0.84806 0.84707 0.85252 -0.03315 -0.04647 -0.11069 1.17438 0.81413 0.72668 0.56251 0.84793 0.90536 0.84458 -0.00370 0.19808 0.03146 1.17431 0.81412 0.72203 0.65229 0.93096 0.83648 0.88646 0.31994 0.09428 0.11515 1.17434 0.81415 0.72167 0.67115 0.88764 0.84865 0.90876 0.18554 0.09343 0.23634 1.17429 0.81395 0.72169 0.62694 0.84741 0.86639 0.92036 0.01810 0.06905 0.11438 1.17435 0.81415 0.72588 0.64866 0.89188 0.83207 0.91378 0.17147 0.10785 0.21577 1.17427 0.81422 0.72484 0.71959 0.88874 0.90724 0.90507 0.20306 0.23376 0.21888 1.17426 0.81423 0.72447 0.72685 0.91769 0.90835 0.87864 0.24113 0.23823 0.17236 1.17470 0.81378 0.80646 0.28760 0.88431 0.71421 0.81991 0.06288 0.19751 0.06959 1.17437 0.81433 0.75117 0.67091 0.69434 0.97322 0.96229 0.07673 0.20219 0.18682 0.51656 0.22534 0.51840 0.25072 0.51361 0.22409 0.51672 0.26150 0.51590 0.25661 0.51582 0.28155 0.51538 0.21862 0.51529 0.24672 0.51554 0.27260 0.51140 0.27512 0.51342 0.26354 0.51124 0.27614 0.51075 0.27369 0.51068 0.27416 0.51455 0.26788 0.51327 0.25478 0.51008 0.24924 0.51025 0.25175 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 O O 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 -0.271984 -0.234592 -0.282303 0.442477 -0.101395 -0.546024 -0.541667 -0.172562 -0.495847 -0.789679 -0.796204 0.169041 -0.506360 0.258108 0.230877 0.262300 0.221780 0.227491 0.202622 0.266000 0.237992 0.211861 0.213481 0.223037 0.212618 0.215563 0.215162 0.217569 0.231949 0.240677 0.238009 0.00000 -9.58788638e-03 -2.12929110e-01 5.70786477e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0244 -0.5412 1.4508 1.5486 -70.6934 -78.4935 -84.4872 -0.4254 3.4891 1.8209 7.1980 -0.6022 -6.5958 -0.4254 3.4891 1.8209 77.1616 4.9082 4.3161 8.6167 2.1285 10.1391 -6.0944 -3.6799 -1.3885 3.9086 -2180.5337 -564.4723 -524.2914 28.1014 29.2634 7.9080 -21.6486 7.3979 -23.7615 -513.1284 -523.3189 -187.0620 9.0941 -3.3240 -2.1281 0 -579.6523254 4.272E-9 1.157E-5 5.3515331,-0.4477008,-4.9038323,-0.3162416,2.5940686,1.3537783 C01 [X(C11H18O2)] -0.0095879 -0.2129291 0.5707865 @ -0.000047110 0.000007268 -0.000030407 0.000001006 0.000004228 -0.000015673 -0.000025439 -0.000004530 -0.000007118 0.000009792 0.000000939 0.000001896 -0.000003595 -0.000003252 0.000000524 0.000002429 -0.000002655 0.000014063 0.000005174 -0.000008263 0.000003996 0.000022953 0.000014560 0.000019186 0.000017905 0.000021740 0.000006325 -0.000010464 -0.000013093 0.000001143 -0.000002963 -0.000002240 -0.000003726 0.000009066 0.000001062 0.000024713 0.000030094 0.000020023 -0.000020363 -0.000002556 -0.000011250 -0.000005622 0.000007654 -0.000005126 0.000009181 -0.000006944 -0.000002725 -0.000002351 -0.000003933 -0.000013591 -0.000000817 0.000001863 -0.000007749 0.000010868 0.000005967 -0.000002274 0.000008778 -0.000003967 -0.000004588 -0.000006302 0.000009608 -0.000003637 0.000003502 0.000013803 0.000004887 0.000003327 -0.000007449 -0.000009924 -0.000000286 -0.000005274 -0.000014834 0.000003057 -0.000003474 -0.000012624 0.000004766 -0.000003519 0.000000845 -0.000001455 0.000000978 -0.000002714 0.000004102 0.000003133 0.000003648 0.000003805 -0.000001078 0.000019208 -0.000008961 -0.000009165 0.000016329 -0.000013704 -0.000004496 0.000010332 -0.000006447 164.11649999999997 AuxInfo=1/0/N:10,11,13,9,6,7,5,8,3,12,4,2,1/E:(1,2)/CRV:10.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s3;s5s8;s4;s4;s1s2s8;s1;s3;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000103659 EM64L-G09RevD.01 29-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:10,11,13,9,6,7,5,8,3,12,4,2,1/E:(1,2)/CRV:10.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s3;s5s8;s4;s4;s1s2s8;s1;s3;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8801.inp" -scrdir="/scratch/" chk=000103659-Freq.chk nprocshared=4 mem=3GB #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 000103659 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 16 16 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 15.9949146 15.9949146 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000568 0.000139 0.143511 0.030873 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.303498e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.5371496362 166 384 166 50 50 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 31 31 31 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 0 164.11649999999997 AuxInfo=1/0/N:10,11,13,9,6,7,5,8,3,12,4,2,1/E:(1,2)/CRV:10.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s3;s5s8;s4;s4;s1s2s8;s1;s3;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.326324 0.000000 3.776745 2.953432 0.000000 4.920961 4.504613 1.579409 0.000000 4.493001 4.092078 2.279709 2.480391 0.000000 4.405875 3.236450 1.557758 2.442286 1.554741 0.000000 5.301774 5.061728 2.450083 1.586590 1.558124 2.412215 0.000000 2.394987 2.493928 1.558915 2.567475 2.459655 2.406626 2.995334 0.000000 3.147221 3.447001 2.460263 3.016634 1.556829 2.409615 2.537048 1.589927 0.000000 6.227732 5.395287 2.559303 1.551896 3.568455 3.126705 2.591559 3.928347 4.437866 0.000000 5.012423 5.172205 2.631700 1.549163 3.631608 3.840839 2.602237 3.004238 3.649625 2.504833 0.000000 1.404396 1.253327 2.567771 3.932298 3.562690 3.140037 4.415401 1.518793 2.569020 5.099827 4.363951 0.000000 1.482372 2.725614 4.998763 6.284011 5.745997 5.488969 6.691490 3.770274 4.459423 7.493788 6.423556 2.443975 0.000000 4.003187 2.805993 1.102496 2.255578 3.332002 2.269375 3.442035 2.236145 3.449944 2.727874 3.080032 2.746007 5.039670 0.000000 5.224584 4.812797 3.333998 3.471016 1.103016 2.269601 2.244969 3.448049 2.234327 4.383791 4.624892 4.376814 6.378313 4.339512 0.000000 4.108551 2.616410 2.226217 3.450581 2.242251 1.102559 3.429247 2.658601 2.677433 4.129909 4.741291 2.833504 4.957360 2.670812 2.701061 0.000000 5.468694 4.083382 2.243092 2.715180 2.231770 1.103085 2.686362 3.426051 3.423660 2.831165 4.249939 4.156133 6.507008 2.695108 2.681980 1.793068 0.000000 6.336405 5.863956 3.203621 2.233012 2.205468 2.854375 1.106594 4.010222 3.502656 2.576521 3.334048 5.362235 7.688285 4.068394 2.505452 3.889591 2.698939 0.000000 5.481946 5.685864 3.231860 2.248031 2.223365 3.385248 1.106306 3.366051 2.725879 3.361836 2.616893 4.845126 6.928228 4.239026 2.735576 4.316392 3.775923 1.784123 0.000000 2.465630 3.236547 2.230574 2.749496 3.220607 3.377908 3.347870 1.101823 2.226808 4.166548 2.565640 2.114830 3.912628 2.749839 4.221593 3.747391 4.317351 4.423276 3.434364 0.000000 2.983256 3.292450 3.220429 4.036491 2.207786 2.857475 3.503893 2.241640 1.104960 5.379570 4.726298 2.575493 4.048662 4.083767 2.493509 2.701490 3.881930 4.355540 3.717657 2.970581 0.000000 3.516453 4.354672 3.226244 3.365774 2.230173 3.382292 2.727713 2.242519 1.104053 4.871786 3.610590 3.305552 4.882939 4.229691 2.744380 3.768308 4.313933 3.725133 2.449453 2.375785 1.782803 0.000000 6.344780 5.444698 2.886496 2.204137 4.422798 3.760273 3.560663 4.239465 5.074809 1.106978 2.717785 5.235744 7.527831 2.639522 5.324217 4.630079 3.522403 3.672253 4.260078 4.357183 5.996254 5.533184 0.000000 6.531125 5.360694 2.755617 2.217661 3.513621 2.803784 2.863641 4.255974 4.625938 1.104524 3.491471 5.275227 7.706804 2.879440 4.165788 3.727390 2.153358 2.600108 3.832269 4.739446 5.427623 5.231147 1.786922 0.000000 7.091321 6.435385 3.526462 2.198890 4.119722 3.987523 2.837306 4.754650 5.068864 1.106629 2.775530 6.044860 8.420923 3.804125 4.806829 5.048087 3.624730 2.547493 3.376045 4.871148 6.065404 5.323939 1.788538 1.784381 0.000000 4.993169 5.081892 2.870616 2.207752 4.415517 4.308286 3.565645 3.269263 4.297425 2.817533 1.107094 4.370474 6.295173 2.923227 5.473014 5.094692 4.709160 4.269243 3.702163 2.721655 5.299776 4.366986 2.575132 3.814795 3.234066 0.000000 6.077950 6.252993 3.576394 2.189642 4.262618 4.607114 2.933858 4.054447 4.482074 2.672241 1.106515 5.455041 7.503928 4.018239 5.134394 5.597922 4.841145 3.391472 2.757592 3.614820 5.584265 4.307860 2.937646 3.726135 2.480342 1.786345 0.000000 4.489517 5.123163 2.974748 2.222342 3.607163 4.118139 2.798997 2.756296 3.229102 3.492133 1.104698 4.114286 5.940749 3.585504 4.555678 4.909678 4.740522 3.720616 2.481100 2.064246 4.273374 2.922157 3.783631 4.385928 3.754098 1.790633 1.776782 0.000000 2.058406 3.791745 5.814574 6.965650 6.425708 6.362664 7.309040 4.451073 5.009479 8.261985 6.924482 3.323254 1.099140 5.928135 7.026680 5.899039 7.417270 8.350187 7.398240 4.391184 4.592376 5.220175 8.307411 8.561438 9.128259 6.809096 7.964070 6.302830 0.000000 2.132982 2.715886 5.152125 6.492114 6.275667 5.781429 7.125701 4.143561 5.118724 7.552887 6.605177 2.744240 1.103121 4.953134 6.998505 5.247497 6.718784 8.095755 7.452755 4.253055 4.834529 5.625024 7.432151 7.763467 8.530678 6.300911 7.699540 6.254786 1.816446 0.000000 2.134757 2.707228 5.250882 6.629967 5.727224 5.430725 6.874335 4.116057 4.548089 7.803742 6.992093 2.732200 1.103259 5.344500 6.207158 4.720652 6.415977 7.801567 7.188995 4.505649 3.908149 5.093774 7.926002 7.872078 8.755765 6.963601 8.073155 6.552162 1.816691 1.795922 0.000000 C11H18O2 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 0 164.11649999999997 AuxInfo=1/0/N:10,11,13,9,6,7,5,8,3,12,4,2,1/E:(1,2)/CRV:10.3,12.1/rA:31OO1CCCCCCCCCC3CHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3s5;s4s5;s3;s5s8;s4;s4;s1s2s8;s1;s3;s5;s6;s6;s7;s7;s8;s9;s9;s10;s10;s10;s11;s11;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.5680965 0.4800487 0.4665329 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= 6555 NPrTT= 32712 LenC2= 6230 LenP2D= 21416. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.28D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 165 165 165 165 165 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -579.324515816028 -579.432587803173 -0.108071987145 -579.505793936151 -0.073206132977 -578.862547915860 0.643246020291 -579.591362528311 -0.728814612451 -579.641742572836 -0.050380044525 -579.651820173652 -0.010077600816 -579.652196712214 -0.000376538561 -579.652221801292 -0.000025089079 -579.652241823258 -0.000020021966 -579.652242203708 -0.000000380450 -579.652242166019 0.000000037688 -579.652242445573 -0.000000279553 -579.652242496589 -0.000000051016 -579.652242498138 -0.000000001550 -579.652242498247 -0.000000000108 -579.652242498250 -0.000000000004 -579.652242498 17 5.766962980421e+02 -3.081755768874e+03 1.059870078697e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502791. IVT= 103552 IEndB= 103552 NGot= 402653184 MDV= 306479042 LenX= 306479042 LenY= 306451045 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= 13861 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 402652704 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98408272. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.04D-15 1.04D-09 XBig12= 1.24D+02 3.73D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.04D-15 1.04D-09 XBig12= 3.25D+01 1.37D+00. 93 vectors produced by pass 2 Test12= 6.04D-15 1.04D-09 XBig12= 6.12D-02 2.87D-02. 93 vectors produced by pass 3 Test12= 6.04D-15 1.04D-09 XBig12= 1.59D-05 3.82D-04. 44 vectors produced by pass 4 Test12= 6.04D-15 1.04D-09 XBig12= 6.80D-10 2.22D-06. 3 vectors produced by pass 5 Test12= 6.04D-15 1.04D-09 XBig12= 3.59D-14 1.90D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 419 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 117.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.021 -0.305 105.657 -2.282 1.288 107.918 196.172 -3.219 172.535 -1.176 10.045 204.278 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1492.700S 2017-07-29T12:43:52.000+02:00 -18.80137 -18.75526 -10.02029 -9.94677 -9.91126 -9.90844 -9.89745 -9.89731 -9.89664 -9.88370 -9.88070 -9.87946 -9.87720 -1.00103 -0.92328 -0.79441 -0.70966 -0.68241 -0.64575 -0.63358 -0.60797 -0.58989 -0.54644 -0.49476 -0.48946 -0.45859 -0.44878 -0.44187 -0.41719 -0.40983 -0.39935 -0.39054 -0.37411 -0.36885 -0.36105 -0.34781 -0.33731 -0.33308 -0.31631 -0.30829 -0.30223 -0.29906 -0.29409 -0.27903 -0.27724 -0.26373 -0.25901 -0.25645 -0.25120 -0.21986 -0.04178 0.04489 0.07649 0.08756 0.09280 0.10003 0.10898 0.11332 0.11952 0.13116 0.13633 0.13923 0.14012 0.14767 0.15414 0.15615 0.16909 0.17219 0.17509 0.17574 0.18615 0.18962 0.19845 0.20597 0.20880 0.22071 0.23260 0.24063 0.24258 0.24787 0.25347 0.25564 0.27191 0.28677 0.29540 0.29868 0.30428 0.31862 0.32111 0.34127 0.34462 0.35287 0.36177 0.37106 0.38300 0.39857 0.41067 0.42850 0.43669 0.44263 0.44911 0.45736 0.47311 0.48350 0.48643 0.50032 0.51409 0.51998 0.53944 0.56337 0.57790 0.58336 0.63474 0.66318 0.68442 0.69593 0.73941 0.77453 0.79550 0.81313 0.83539 0.84893 0.87139 0.88632 0.93457 0.95777 0.96539 0.99010 1.01581 1.03063 1.05057 1.05649 1.06928 1.08845 1.09339 1.10925 1.11915 1.14807 1.15538 1.15899 1.19458 1.20432 1.22923 1.25904 1.27742 1.31738 1.32952 1.36881 1.43106 1.46402 1.53212 1.67008 1.74738 22.41310 22.50727 22.51489 22.56606 22.63976 22.65068 22.66500 22.67973 22.69054 22.70592 22.71969 41.51237 41.55856 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 O O 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 -0.272081 -0.234691 -0.282074 0.442712 -0.101206 -0.546163 -0.541652 -0.172994 -0.495927 -0.789708 -0.796350 0.169383 -0.506389 0.258034 0.230842 0.262338 0.221768 0.227428 0.202667 0.266098 0.237999 0.211917 0.213452 0.223026 0.212594 0.215576 0.215160 0.217620 0.231950 0.240672 0.238000 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.272081 -0.234691 -0.024039 0.442712 0.129636 -0.062058 -0.111558 0.093105 -0.046010 -0.140636 -0.147994 0.169383 0.204233 0.00000 -4.49163503e-03 -9.55665596e-02 -6.01654595e-01 1.40021482e+02 -3.05461029e-01 1.05657067e+02 -2.28241815e+00 1.28811121e+00 1.07917578e+02 -17.5487 -8.0555 -5.3429 -0.0005 -0.0002 0.0004 8.6900 82.1500 96.1064 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.9803 82.1423 96.0933 103.0419 131.0356 183.7549 216.8626 237.3075 256.1198 277.1948 291.7558 336.4815 364.2953 388.6082 403.2284 440.8936 470.1511 540.1784 642.2377 686.8372 714.7304 755.3123 779.2447 819.4995 832.3446 870.3862 892.8060 905.3378 921.9478 928.6568 941.7270 959.1321 961.9929 983.6608 993.2329 1003.7285 1019.6191 1056.0313 1091.7732 1106.4109 1111.3252 1117.6000 1135.5868 1147.2614 1156.5598 1188.4835 1195.7980 1220.6731 1242.1358 1243.4172 1262.9363 1275.9182 1283.7580 1303.9046 1304.9138 1342.5337 1380.3705 1397.9071 1420.5459 1452.0374 1464.4208 1464.6479 1466.7752 1471.4600 1479.0904 1482.4128 1494.9971 1500.7796 1637.5384 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