Gaussian 09 GINC-KIMIK2073 CBGUSER 000287425 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 152.1058 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,12,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s8s9;s1;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11260.inp" -scrdir="/scratch/" chk=000287425.chk nprocshared=4 mem=3GB #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 000287425 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 16 16 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 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 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 (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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 3 11 3 12 4 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 29 30 1.4521 1.4425 1.4558 1.4423 1.5285 1.5296 1.5324 1.1101 1.1121 1.5306 1.108 1.11 1.5352 1.1087 1.109 1.5352 1.111 1.1077 1.5356 1.109 1.1077 1.5359 1.1101 1.1073 1.1079 1.1071 1.5356 1.1017 1.1019 1.1022 1.1015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 1 1 1 2 2 4 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 1 12 12 27 2 2 2 11 11 29 1 2 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 12 12 12 11 12 2 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 110.0711 110.256 104.87 106.2131 110.4749 107.412 107.768 119.1808 114.5287 107.7553 107.8878 109.8298 110.8411 105.567 113.6373 108.7708 108.6478 109.4495 110.5158 105.4853 113.9917 110.1388 108.6111 110.0114 108.5979 105.0847 114.9383 108.7123 108.514 108.5624 109.474 106.2922 114.6239 108.5041 109.6562 108.6018 109.6217 105.4176 114.3633 108.9969 108.5215 109.8758 109.4423 105.2353 113.5174 108.5558 109.7254 109.1307 110.2935 105.2721 105.396 107.3229 104.9235 113.6746 114.3189 110.4376 105.5022 105.1528 107.0903 114.1686 113.8202 110.3491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 3 3 3 12 12 12 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 27 27 27 28 28 28 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 3 3 3 11 11 11 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 2 4 5 12 27 28 1 4 5 11 29 30 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 29 30 2 29 30 2 29 30 -20.1753 -133.7308 95.6844 14.2637 -107.214 135.2909 18.3865 131.0939 -99.3322 -9.8485 -130.8659 111.736 -163.0884 74.3879 -39.1558 85.1171 -37.4066 -150.9503 -37.6647 -160.1884 86.2679 53.4669 -68.7165 176.9339 167.5025 45.319 -69.0306 -69.8916 167.925 53.5753 101.9121 -22.2938 -136.875 -136.6959 99.0982 -15.483 -20.4304 -144.6362 100.7826 62.1426 -59.7391 -174.9394 -176.0503 62.068 -53.1323 -60.2992 177.8191 62.6187 -71.5477 166.8902 52.23 52.7266 -68.8355 176.5043 167.2321 45.6699 -68.9902 48.3802 -75.0291 170.8644 170.3431 46.9338 -67.1727 -74.0221 162.5686 48.462 69.6903 -168.77 -54.2175 -168.801 -47.2613 67.2912 -54.1059 67.4339 -178.0137 -107.1445 131.6375 16.4537 15.7904 -105.4276 139.3886 130.8737 9.6557 -105.5281 -2.6328 112.3152 -119.7507 114.6223 -130.4297 -2.4956 -117.3139 -2.3659 125.5682 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5690 LenP2D= 19821. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.73D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00307 0.00400 0.00446 0.00575 0.00626 0.01001 0.01296 0.01989 0.02077 0.03189 0.03217 0.03465 0.03784 0.04075 0.04384 0.04490 0.04600 0.04620 0.04677 0.04737 0.04830 0.04969 0.05349 0.05543 0.06071 0.06655 0.06818 0.07278 0.07702 0.08777 0.08793 0.08848 0.08913 0.08955 0.09016 0.09096 0.09253 0.10307 0.11102 0.11149 0.11577 0.12248 0.12581 0.12633 0.12799 0.13107 0.13974 0.15495 0.16282 0.18761 0.21695 0.22186 0.23099 0.27343 0.27830 0.27973 0.28119 0.28973 0.29111 0.29414 0.29917 0.30969 0.32398 0.32488 0.32588 0.32655 0.32671 0.32705 0.32721 0.32791 0.32820 0.32838 0.32849 0.32889 0.32918 0.33412 0.33451 0.33465 0.33510 0.33653 0.34341 0.35260 0.37460 0.40287 RFO step: Lambda=-2.98026379D-07. 1 2 3 0.00144397 0.00000200 0.00000000 0.00000438 0.00000419 0.00000419 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 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 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 2.80057 2.78897 2.81984 2.79267 2.90066 2.91576 2.93735 2.08704 2.08645 2.92082 2.09493 2.08891 2.93243 2.09338 2.09308 2.93608 2.09305 2.09631 2.93394 2.09735 2.09887 2.94220 2.09047 2.09367 2.09451 2.09654 2.95433 2.09343 2.08219 2.08389 2.09265 1.85720 1.86788 1.81114 1.86863 1.94330 1.87306 1.89360 2.05730 2.02641 1.83314 1.88786 1.92052 1.92752 1.85932 2.03361 1.88194 1.87860 1.88935 1.92708 1.84369 2.02510 1.91731 1.88121 1.92596 1.86544 1.83821 2.04172 1.89905 1.86522 1.89936 1.88886 1.86158 2.06605 1.87918 1.88766 1.88463 1.88447 1.85087 2.01615 1.91977 1.86762 1.90361 1.90717 1.84125 2.01280 1.86482 1.91747 1.89818 1.91951 1.84251 1.83311 1.93094 1.86191 1.94558 1.98002 1.90925 1.83837 1.86414 1.93148 1.97254 1.94674 1.90793 -0.62155 -2.59932 1.41201 0.43741 -1.66407 2.54401 0.56439 2.53896 -1.50377 -0.29375 -2.39549 1.81255 -2.94006 1.21765 -0.76268 1.40777 -0.71771 -2.69804 -0.73445 -2.85992 1.44293 1.01725 -1.10994 -3.09149 2.99977 0.87258 -1.10897 -1.15164 3.00436 1.02280 1.73760 -0.46152 -2.45572 -2.46713 1.61694 -0.37727 -0.41931 -2.61843 1.67055 1.12528 -1.03498 -3.03897 -3.03461 1.08831 -0.91568 -1.02425 3.09867 1.09468 -1.14565 2.99595 1.00295 1.04909 -1.09249 -3.08549 3.03915 0.89756 -1.09544 0.77391 -1.38998 2.90150 2.93401 0.77013 -1.22159 -1.33261 2.78669 0.79498 1.14653 -3.02485 -1.03429 -2.99781 -0.88601 1.10455 -1.00366 1.10814 3.09870 -1.76037 2.42922 0.41939 0.41194 -1.68165 2.59171 2.41655 0.32295 -1.68687 -0.08645 1.94243 -2.18271 2.00531 -2.24899 -0.09094 -2.11327 -0.08439 2.07365 -0.00010 -0.00001 0.00000 0.00001 0.00001 0.00013 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00008 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00006 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00003 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 -0.00002 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00002 0.00003 0.00004 0.00000 -0.00001 0.00001 -0.00003 -0.00004 -0.00006 0.00003 0.00003 0.00005 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 -0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00008 -0.00010 -0.00007 -0.00018 0.00019 0.00002 0.00016 -0.00003 -0.00005 0.00011 -0.00006 0.00003 0.00014 -0.00005 0.00000 -0.00014 0.00003 0.00000 0.00004 0.00000 -0.00003 0.00007 -0.00007 0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00053 0.00042 0.00039 -0.00004 -0.00024 0.00007 -0.00017 0.00005 0.00020 -0.00001 -0.00010 0.00007 -0.00003 -0.00015 0.00024 -0.00020 -0.00005 -0.00001 -0.00003 0.00002 0.00011 -0.00005 0.00016 -0.00028 0.00018 -0.00012 -0.00009 0.00018 -0.00004 0.00009 -0.00012 -0.00004 -0.00030 -0.00002 0.00020 0.00002 0.00015 -0.00003 -0.00022 -0.00010 0.00017 0.00006 0.00020 -0.00008 -0.00001 0.00027 -0.00024 0.00005 -0.00006 0.00001 0.00021 -0.00015 -0.00006 0.00014 -0.00010 -0.00004 0.00011 -0.00003 -0.00017 -0.00001 0.00013 -0.00003 0.00253 0.00229 0.00243 -0.00200 -0.00221 -0.00204 -0.00203 -0.00187 -0.00188 0.00077 0.00074 0.00089 0.00103 0.00083 0.00105 0.00057 0.00037 0.00059 0.00071 0.00051 0.00072 -0.00072 -0.00072 -0.00062 -0.00048 -0.00048 -0.00038 -0.00049 -0.00049 -0.00039 -0.00067 -0.00033 -0.00025 -0.00050 -0.00015 -0.00007 -0.00066 -0.00032 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0.00067 0.00053 0.00069 -0.00119 -0.00116 -0.00102 -0.00064 -0.00061 -0.00046 -0.00096 -0.00093 -0.00079 -0.00022 0.00006 0.00007 -0.00001 0.00027 0.00029 -0.00008 0.00020 0.00021 0.00141 0.00126 0.00106 0.00127 0.00113 0.00092 0.00098 0.00084 0.00063 -0.00147 -0.00116 -0.00127 -0.00165 -0.00134 -0.00145 -0.00154 -0.00123 -0.00134 -0.00183 -0.00202 -0.00186 -0.00151 -0.00169 -0.00153 -0.00144 -0.00162 -0.00146 0.00203 0.00204 0.00201 0.00179 0.00180 0.00177 0.00186 0.00188 0.00185 0.00007 -0.00010 -0.00002 0.00005 -0.00012 -0.00004 0.00012 -0.00005 0.00003 -0.00177 -0.00158 -0.00164 -0.00196 -0.00178 -0.00183 -0.00195 -0.00177 -0.00182 2.80024 2.78885 2.81975 2.79266 2.90078 2.91614 2.93725 2.08710 2.08647 2.92084 2.09497 2.08892 2.93233 2.09341 2.09306 2.93593 2.09307 2.09625 2.93394 2.09733 2.09889 2.94205 2.09048 2.09368 2.09451 2.09658 2.95413 2.09341 2.08221 2.08395 2.09266 1.85768 1.86848 1.81162 1.86849 1.94337 1.87294 1.89351 2.05718 2.02651 1.83326 1.88764 1.92052 1.92762 1.85921 2.03366 1.88178 1.87896 1.88939 1.92695 1.84348 2.02480 1.91742 1.88118 1.92586 1.86584 1.83816 2.04151 1.89940 1.86508 1.89936 1.88879 1.86168 2.06565 1.87925 1.88784 1.88456 1.88473 1.85086 2.01624 1.91959 1.86754 1.90381 1.90716 1.84122 2.01296 1.86495 1.91729 1.89803 1.91954 1.84250 1.83313 1.93072 1.86202 1.94569 1.98008 1.90915 1.83853 1.86425 1.93121 1.97245 1.94690 1.90784 -0.61957 -2.59736 1.41418 0.43731 -1.66420 2.54405 0.56121 2.53579 -1.50723 -0.29071 -2.39249 1.81573 -2.93927 1.21830 -0.76187 1.40813 -0.71748 -2.69766 -0.73378 -2.85939 1.44362 1.01606 -1.11109 -3.09251 2.99914 0.87198 -1.10944 -1.15260 3.00343 1.02201 1.73738 -0.46146 -2.45565 -2.46713 1.61721 -0.37698 -0.41939 -2.61823 1.67077 1.12669 -1.03372 -3.03791 -3.03334 1.08944 -0.91476 -1.02327 3.09951 1.09531 -1.14713 2.99479 1.00168 1.04744 -1.09383 -3.08693 3.03760 0.89633 -1.09677 0.77207 -1.39199 2.89964 2.93250 0.76843 -1.22312 -1.33405 2.78507 0.79352 1.14856 -3.02281 -1.03228 -2.99602 -0.88420 1.10632 -1.00180 1.11001 3.10054 -1.76030 2.42911 0.41937 0.41200 -1.68177 2.59167 2.41667 0.32290 -1.68684 -0.08823 1.94084 -2.18435 2.00335 -2.25077 -0.09278 -2.11523 -0.08616 2.07183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000021 0.007710 0.001444 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.252832e-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 1 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 3 11 3 12 4 5 6 13 14 7 15 16 8 17 18 9 19 20 10 21 22 10 23 24 25 26 12 27 28 29 30 1.482 1.4759 1.4922 1.4778 1.535 1.543 1.5544 1.1044 1.1041 1.5456 1.1086 1.1054 1.5518 1.1078 1.1076 1.5537 1.1076 1.1093 1.5526 1.1099 1.1107 1.5569 1.1062 1.1079 1.1084 1.1094 1.5634 1.1078 1.1018 1.1027 1.1074 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 1 1 1 2 2 4 3 3 3 6 6 13 3 3 3 7 7 15 4 4 4 8 8 17 5 5 5 9 9 19 6 6 6 10 10 21 7 7 7 10 10 23 8 8 8 9 9 25 1 1 1 12 12 27 2 2 2 11 11 29 1 2 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 12 12 12 11 12 2 4 5 4 5 5 6 13 14 13 14 14 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 10 21 22 21 22 22 10 23 24 23 24 24 9 25 26 25 26 26 12 27 28 27 28 28 11 29 30 29 30 30 106.4098 107.0216 103.7708 107.0643 111.3428 107.3184 108.4952 117.8745 116.105 105.0314 108.1663 110.0379 110.4388 106.5311 116.517 107.8271 107.636 108.2519 110.4135 105.6354 116.0298 109.8536 107.7854 110.3491 106.8819 105.3219 116.9819 108.8074 106.8695 108.8254 108.2238 106.6608 118.376 107.6688 108.1548 107.9813 107.9723 106.0472 115.5171 109.9949 107.0065 109.0687 109.2728 105.4958 115.3248 106.8462 109.8629 108.7576 109.98 105.568 105.0292 110.6344 106.6796 111.4737 113.4465 109.3919 105.3306 106.8076 110.6654 113.018 111.5398 109.3163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 3 3 3 12 12 12 3 3 3 1 1 1 2 2 2 5 5 5 1 1 1 2 2 2 4 4 4 3 3 3 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 4 4 4 17 17 17 18 18 18 5 5 5 19 19 19 20 20 20 6 6 6 21 21 21 22 22 22 7 7 7 23 23 23 24 24 24 1 1 1 27 27 27 28 28 1 1 1 1 1 1 2 2 2 2 2 2 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 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 3 3 3 11 11 11 3 3 3 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 2 4 5 12 27 28 1 4 5 11 29 30 6 13 14 6 13 14 6 13 14 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 9 19 20 10 21 22 10 21 22 10 21 22 10 23 24 10 23 24 10 23 24 9 25 26 9 25 26 9 25 26 8 25 26 8 25 26 8 25 26 2 29 30 2 29 30 2 29 -35.6122 -148.9303 80.9025 25.062 -95.3443 145.7611 32.3369 145.4719 -86.1598 -16.8305 -137.2514 103.8516 -168.4531 69.7664 -43.6985 80.6591 -41.1215 -154.5864 -42.0808 -163.8613 82.6738 58.2843 -63.5947 -177.1295 171.8743 49.9954 -63.5395 -65.9841 172.1369 58.602 99.5574 -26.443 -140.7025 -141.3559 92.6437 -21.6157 -24.0245 -150.0249 95.7157 64.474 -59.3 -174.1202 -173.8705 62.3555 -52.4646 -58.6853 177.5407 62.7205 -65.641 171.6553 57.465 60.1087 -62.5951 -176.7853 174.1302 51.4264 -62.7638 44.3417 -79.6397 166.2435 168.1065 44.1251 -69.9917 -76.3528 159.6657 45.5489 65.6914 -173.3113 -59.2607 -171.7618 -50.7644 63.2861 -57.5057 63.4916 177.5422 -100.8619 139.1838 24.0294 23.6027 -96.3516 148.494 138.4581 18.5037 -96.6506 -4.9535 111.2929 -125.0602 114.8961 -128.8575 -5.2107 -121.0815 -4.8352 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,12,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s8s9;s1;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.304979 0.000000 1.452060 1.455835 0.000000 2.384146 2.405720 1.528490 0.000000 2.449895 2.412098 1.529595 2.637381 0.000000 3.769952 3.210158 2.574743 1.532401 3.041401 0.000000 2.928232 3.792013 2.561197 3.286928 1.530588 3.672242 0.000000 4.537035 4.507845 3.535046 2.572580 3.565167 1.535194 3.583145 0.000000 3.584699 4.521042 3.141531 3.121517 2.584804 3.215642 1.535237 2.568935 0.000000 4.507391 4.759017 3.610042 3.240497 3.037124 2.584436 2.581003 1.535582 1.535949 0.000000 1.442473 2.371145 2.372099 3.517712 3.230278 4.856680 3.964368 5.820838 4.900695 5.784685 0.000000 2.369624 1.442282 2.377718 3.517468 3.233833 4.576359 4.446420 5.805922 5.403900 5.927780 1.535646 0.000000 2.726261 2.452856 2.145593 1.110130 3.519195 2.175961 4.315967 3.406855 4.206258 4.294139 3.565065 3.407968 0.000000 2.439987 3.307019 2.148763 1.112073 3.092276 2.190330 3.231084 2.613311 2.747138 3.173442 3.782853 4.188606 1.769665 0.000000 2.765223 2.531395 2.158226 3.541665 1.107969 4.030072 2.167865 4.650463 3.523866 4.049665 3.056000 2.951355 4.261857 4.045977 0.000000 3.396702 2.721724 2.158119 2.852347 1.109981 2.675630 2.183022 3.184374 2.858958 2.717395 4.148449 3.823429 3.732093 3.491529 1.765320 0.000000 4.018616 2.935144 2.614264 2.178852 2.729377 1.108708 3.653077 2.179674 3.541892 2.792406 4.906665 4.367806 2.786617 3.043553 3.563762 2.039782 0.000000 4.515222 3.734818 3.395098 2.159399 4.070967 1.109046 4.772672 2.161667 4.243922 3.508557 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2.237945 1.102750 3.847586 4.925052 3.838014 4.592208 4.952972 5.609522 5.411550 6.111592 7.310941 7.024618 6.330959 7.417180 7.964029 6.713549 3.027575 2.434483 0.000000 3.211606 2.136664 3.021974 4.402126 3.235429 5.204455 4.556298 6.326109 5.815969 6.244178 2.222982 1.107384 4.495079 5.127913 2.539182 3.638082 4.724335 5.873641 4.611700 4.934470 7.053389 6.966404 5.989405 6.680269 7.327864 5.882883 2.377318 2.981049 1.802842 0.000000 1.6726876 0.6611934 0.5575851 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 5886 NPrTT= 29226 LenC2= 5676 LenP2D= 19682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.96D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 155 155 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.282858410218 -541.353353329865 -0.070494919647 -541.553772106090 -0.200418776225 -541.554925259339 -0.001153153248 -541.557973689946 -0.003048430607 -541.558054430628 -0.000080740682 -541.558064225179 -0.000009794551 -541.557951091452 0.000113133727 -541.557951435534 -0.000000344081 -541.557951671438 -0.000000235905 -541.557951789118 -0.000000117680 -541.557951794616 -0.000000005498 -541.557951794754 -0.000000000138 -541.557951794764 -0.000000000009 -541.557951794753 0.000000000011 -541.557951795 15 5.393060444710e+02 -2.865673775455e+03 9.834367054540e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.81477855e-01 -2.72032582e-01 -1.20937566e-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 8 8 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 -0.011835767 -0.004762324 0.018652373 -0.008700830 0.021538110 -0.009918639 0.000001764 0.001889004 0.000235168 -0.001687553 0.000569436 0.009083922 -0.004810988 0.000151548 -0.006083589 -0.002886397 0.011858720 -0.000435652 0.002640692 -0.011519969 0.001165311 -0.008767161 0.006886231 -0.005282273 -0.001178916 -0.007471404 0.008245854 -0.010202053 -0.000445588 -0.000636168 0.007253695 -0.010677035 0.007074043 0.009946207 0.005880364 -0.008228577 0.001589317 -0.005102360 -0.003355627 0.001708529 0.003607890 -0.004288039 0.001376371 0.000487862 0.001819344 0.002857187 -0.002156956 0.001264610 -0.000817573 0.001597603 0.001141340 -0.000971215 -0.001011104 0.000178749 -0.000707786 0.000970968 -0.001929771 -0.000945859 0.000478690 -0.001152288 -0.000366974 0.000511714 -0.001009025 0.000802670 -0.000894825 0.001211290 -0.002726035 -0.002321320 -0.002797124 0.001093141 -0.001266730 -0.000260019 -0.000489569 0.000964538 0.000388649 -0.000406391 0.000596595 -0.000766941 0.007895079 -0.001639300 -0.002907765 0.006386762 -0.001173101 -0.002383195 0.006236299 -0.003390719 0.000678426 0.007713355 -0.004156539 0.000295616 0.021538110 0.005553499 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -541.568644319045 -541.568742440186 -0.000098121141 -541.568740424342 0.000002015843 -541.568744298793 -0.000003874451 -541.568759969895 -0.000015671102 -541.568760385795 -0.000000415900 -541.568760347549 0.000000038247 -541.568760438654 -0.000000091106 -541.568760443530 -0.000000004876 -541.568760443557 -0.000000000027 -541.568760443571 -0.000000000015 -541.568760443562 0.000000000009 -541.568760444 12 5.387842776526e+02 -2.841228886975e+03 9.715389587256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77016739. IVT= 93490 IEndB= 93490 NGot= 402653184 MDV= 327571314 LenX= 327571314 LenY= 327546537 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= 12246 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 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 -18.762791 -18.758297 -9.990577 -9.947956 -9.946795 -9.889207 -9.887116 -9.885281 -9.885133 -9.884189 -9.883315 -9.883072 -0.973183 -0.886470 -0.739259 -0.702001 -0.691917 -0.652400 -0.611933 -0.585398 -0.563848 -0.518517 -0.509455 -0.477742 -0.444880 -0.429850 -0.416176 -0.407245 -0.398988 -0.382464 -0.375200 -0.364885 -0.361940 -0.350894 -0.327991 -0.326920 -0.308450 -0.299816 -0.290425 -0.287507 -0.282724 -0.272147 -0.266958 -0.260242 -0.251493 -0.208261 -0.202254 0.035553 0.064266 0.080386 0.088546 0.100748 0.103642 0.109164 0.117271 0.124822 0.131040 0.135459 0.140284 0.149561 0.151937 0.159139 0.168580 0.175252 0.177327 0.185301 0.189855 0.199611 0.200109 0.207421 0.213744 0.222763 0.240443 0.245264 0.250878 0.257305 0.277430 0.289878 0.295482 0.299526 0.310658 0.312401 0.318838 0.322947 0.332067 0.338717 0.347029 0.351005 0.370031 0.374522 0.378622 0.398448 0.407570 0.419775 0.426595 0.446727 0.464700 0.473850 0.484550 0.495735 0.525755 0.534838 0.555536 0.566624 0.588121 0.602781 0.675826 0.699430 0.727520 0.754861 0.860321 0.870108 0.892393 0.909246 0.921520 0.932211 0.953516 0.959614 0.969706 0.971438 0.999833 1.022764 1.042232 1.072845 1.084803 1.099537 1.104578 1.115177 1.127576 1.150222 1.158575 1.163700 1.183900 1.197858 1.239655 1.254789 1.301928 1.352266 1.375074 1.406359 1.501732 1.539652 1.782988 1.798385 22.436516 22.509323 22.535034 22.568486 22.578897 22.655941 22.663496 22.679243 22.696347 22.713434 41.573222 41.581821 29.116917 29.117055 15.961532 15.958760 15.958864 15.956070 15.958440 15.959004 15.958414 15.958697 15.955658 15.958410 2.249691 2.768809 1.365789 1.463693 1.380105 1.577444 1.380375 1.577842 1.622358 1.367167 1.496596 1.390567 1.034638 1.203795 1.295507 1.200605 1.245431 1.262857 1.055860 1.061840 1.142849 1.243189 1.302275 1.362765 1.218763 1.460430 1.374581 1.374748 1.383729 1.978756 1.412523 1.487989 1.315767 2.275310 2.239674 1.871898 1.868906 1.311072 1.113098 1.134943 1.187313 1.351675 1.105152 1.228638 1.199150 1.225031 1.613960 1.224300 1.172143 1.285163 1.522136 1.581477 1.343879 1.322301 1.628885 1.400288 1.570505 1.482243 1.424869 1.540352 1.144666 1.239325 1.491775 1.526959 1.471773 1.446723 1.167569 1.393527 1.352996 1.727902 1.680898 1.199075 1.840398 1.818330 1.940243 1.721140 1.547648 2.112373 2.078876 1.485235 2.337221 2.529054 2.300481 2.145670 2.178808 1.843117 2.275529 2.368047 1.841203 2.187250 1.633710 1.857164 1.703230 1.941066 1.623279 2.311298 1.966818 2.482001 2.824928 2.885679 2.829898 2.959131 2.850842 2.775314 2.777410 2.845673 2.973855 3.024412 2.993815 3.036965 3.021288 2.786121 2.803522 2.763678 2.686329 2.652021 2.733759 2.697637 2.744518 2.724317 2.739399 2.730820 2.739621 2.825117 2.821473 2.999204 2.882214 2.950991 2.959555 2.961592 5.318971 5.339064 57.415193 57.415370 57.415638 57.414393 57.378414 57.396174 57.391350 57.384233 57.375314 57.381985 105.847353 105.839372 5.387842776526D+02 PT1123.400S 2018-04-15T10:41:31.000+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 O O 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 -0.288840 -0.278743 0.329272 -0.447791 -0.446780 -0.374722 -0.399237 -0.429514 -0.412615 -0.372387 -0.333312 -0.335925 0.232757 0.210978 0.206295 0.219042 0.205062 0.200585 0.217033 0.199297 0.201907 0.204951 0.210918 0.208288 0.198545 0.194538 0.212866 0.227980 0.225154 0.214399 0.00000 -9.88921 -9.88712 -9.88528 -9.88513 -9.88419 -9.88332 -9.88307 -0.97318 -0.88647 -0.73926 -0.70200 -0.69192 -0.65240 -0.61193 -0.58540 -0.56385 -0.51852 -0.50946 -0.47774 -0.44488 -0.42985 -0.41618 -0.40725 -0.39899 -0.38246 -0.37520 -0.36488 -0.36194 -0.35089 -0.32799 -0.32692 -0.30845 -0.29982 -0.29042 -0.28751 -0.28272 -0.27215 -0.26696 -0.26024 -0.25149 -0.20826 -0.20225 0.03555 0.06427 0.08039 0.08855 0.10075 0.10364 0.10916 0.11727 0.12482 0.13104 0.13546 0.14028 0.14956 0.15194 0.15914 0.16858 0.17525 0.17733 0.18530 0.18985 0.19961 0.20011 0.20742 0.21374 0.22276 0.24044 0.24526 0.25088 0.25731 0.27743 0.28988 0.29548 0.29953 0.31066 0.31240 0.31884 0.32295 0.33207 0.33872 0.34703 0.35100 0.37003 0.37452 0.37862 0.39845 0.40757 0.41978 0.42659 0.44673 0.46470 0.47385 0.48455 0.49573 0.52575 0.53484 0.55554 0.56662 0.58812 0.60278 0.67583 0.69943 0.72752 0.75486 0.86032 0.87011 0.89239 0.90925 0.92152 0.93221 0.95352 0.95961 0.96971 0.97144 0.99983 1.02276 1.04223 1.07285 1.08480 1.09954 1.10458 1.11518 1.12758 1.15022 1.15858 1.16370 1.18390 1.19786 1.23966 1.25479 1.30193 1.35227 1.37507 1.40636 1.50173 1.53965 1.78299 1.79839 22.43652 22.50932 22.53503 22.56849 22.57890 22.65594 22.66350 22.67924 22.69635 22.71343 41.57322 41.58182 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 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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 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 H 1S|2S|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 1.13244 0.85926 0.94782 0.93425 0.98953 1.27140 1.13547 0.22157 0.42324 0.36582 1.13245 0.85926 0.94772 0.93287 0.95043 1.15187 1.29241 0.18656 0.38527 0.44060 1.17473 0.81373 0.76963 0.46354 0.80499 0.81282 0.78545 -0.00974 0.04459 0.04947 1.17426 0.81411 0.72561 0.63857 0.89457 0.89607 0.88661 0.07848 0.16721 0.16431 1.17427 0.81415 0.72448 0.63217 0.90054 0.88594 0.88624 0.12311 0.09846 0.17659 1.17430 0.81425 0.72350 0.62877 0.85343 0.89585 0.90364 0.06214 0.16039 0.16420 1.17431 0.81424 0.72411 0.62714 0.86884 0.87678 0.90557 0.09285 0.17043 0.13898 1.17433 0.81424 0.72578 0.61681 0.87071 0.86733 0.90376 0.14486 0.10835 0.19453 1.17431 0.81424 0.72414 0.62653 0.86710 0.89223 0.89116 0.11558 0.11691 0.18004 1.17432 0.81425 0.72422 0.62919 0.90367 0.85255 0.89159 0.14491 0.06290 0.16634 1.17443 0.81417 0.74733 0.61028 0.76535 0.92776 0.89083 0.10072 0.14646 0.15889 1.17443 0.81418 0.74746 0.60310 0.78305 0.86789 0.93106 0.10706 0.14280 0.15392 0.51149 0.25475 0.51210 0.27637 0.51524 0.28341 0.51377 0.26047 0.51354 0.27728 0.51545 0.28569 0.51215 0.27171 0.51451 0.29280 0.51499 0.28652 0.51412 0.28901 0.51665 0.27618 0.51635 0.28106 0.51577 0.29169 0.51450 0.29405 0.51635 0.27766 0.51601 0.25274 0.51641 0.25735 0.51607 0.27872 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 O O 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 -0.280808 -0.279445 0.290784 -0.439808 -0.415965 -0.380482 -0.393251 -0.420720 -0.402242 -0.363935 -0.336220 -0.324955 0.233761 0.211524 0.201344 0.225755 0.209180 0.198864 0.216137 0.192692 0.198491 0.196873 0.207169 0.202581 0.192538 0.191444 0.205994 0.231248 0.226241 0.205209 0.00000 2.27294836e-01 -4.54319216e-01 -3.25290016e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5777 -1.1548 -0.8268 1.5332 -64.8001 -75.4490 -76.6559 -3.3199 -1.1626 2.9084 7.5016 -3.1474 -4.3542 -3.3199 -1.1626 2.9084 53.9822 -12.2211 -13.6949 1.3054 -8.8874 -2.7746 2.0185 -2.9602 -0.9221 3.5831 -1795.4712 -708.5542 -312.0002 26.1745 5.8110 15.9022 -6.2736 -10.1068 -11.1616 -437.7241 -372.6037 -171.7055 -5.2156 3.0660 4.5250 0 -541.5687604 2.618E-9 4.513E-5 5.5772261,-2.3399913,-3.2372348,-2.4682956,-0.8643456,2.16232 C01 [X(C10H18O2)] 0.2272948 -0.4543192 -0.32529 @ -0.000066957 0.000024229 -0.000103385 -0.000063367 -0.000052627 -0.000127639 0.000185552 -0.000004479 0.000204032 -0.000050726 0.000023897 -0.000015400 -0.000140107 -0.000001232 -0.000079009 -0.000017176 0.000013635 -0.000009680 0.000011344 -0.000042017 0.000048085 0.000005804 0.000004797 0.000026698 -0.000015239 0.000039936 -0.000051520 0.000052379 -0.000020721 0.000040914 0.000032447 0.000061842 0.000002228 0.000021995 -0.000007466 0.000044043 0.000012014 0.000022406 0.000001963 0.000030634 -0.000007655 0.000004217 -0.000006648 0.000000725 -0.000029120 -0.000023120 -0.000024357 -0.000014029 -0.000015864 -0.000010445 -0.000008674 0.000026563 -0.000003747 -0.000010301 -0.000015629 -0.000004916 0.000032512 -0.000002478 0.000022598 0.000018189 -0.000008694 -0.000022597 0.000022942 0.000007065 0.000001073 0.000022692 0.000022009 -0.000024988 0.000013003 0.000009403 -0.000016709 -0.000001659 0.000003357 -0.000023279 0.000022119 0.000016439 0.000000053 -0.000002603 -0.000020897 0.000006633 0.000007569 0.000012812 -0.000013994 -0.000022044 -0.000001558 0.000017258 0.000001858 -0.000001355 0.000042147 -0.000038000 152.1058 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,12,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s8s9;s1;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000287425 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C10H18O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,12,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s8s9;s1;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11778.inp" -scrdir="/scratch/" chk=000287425-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 000287425 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 16 16 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 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 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 (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 0.102362 0.031526 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.375354e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.3368894575 156 360 156 47 47 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 30 30 30 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 0 152.1058 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,12,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s8s9;s1;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.340036 0.000000 1.481995 1.492194 0.000000 2.426416 2.438527 1.534965 0.000000 2.498290 2.463349 1.542951 2.636554 0.000000 3.856573 3.228675 2.621430 1.554377 3.102901 0.000000 3.081732 3.887784 2.626623 3.306481 1.545630 3.731546 0.000000 4.693897 4.537432 3.599308 2.634595 3.591353 1.551776 3.609890 0.000000 3.848334 4.673084 3.288766 3.232198 2.642365 3.316769 1.553705 2.627272 0.000000 4.719755 4.851831 3.724980 3.327815 3.108499 2.666181 2.631014 1.552576 1.556947 0.000000 1.475860 2.418621 2.368601 3.638116 3.079005 4.949731 3.906883 5.924282 5.012674 5.859746 0.000000 2.412238 1.477820 2.387813 3.637120 3.112815 4.645342 4.410931 5.859557 5.497833 5.967012 1.563363 0.000000 2.681494 2.451663 2.110724 1.104412 3.501234 2.193677 4.321828 3.480308 4.312960 4.381284 3.712007 3.573913 0.000000 2.512689 3.350776 2.152190 1.104100 3.059241 2.198576 3.218283 2.692318 2.846148 3.251015 3.941901 4.332259 1.769937 0.000000 2.754658 2.597218 2.158005 3.542862 1.108588 4.102516 2.165926 4.678288 3.559862 4.114342 2.775722 2.742692 4.243461 4.006975 0.000000 3.429686 2.704078 2.153159 2.863238 1.105403 2.756434 2.191516 3.212274 2.906615 2.792883 3.975508 3.634747 3.730470 3.478912 1.763925 0.000000 4.118524 2.917155 2.684209 2.193811 2.885195 1.107769 3.816580 2.197884 3.721194 2.947124 4.948852 4.356905 2.755613 3.064005 3.730856 2.223642 0.000000 4.566287 3.786951 3.443470 2.166715 4.149574 1.107610 4.818642 2.152457 4.307095 3.562123 5.636677 5.228334 2.304816 2.755091 5.100419 3.784800 1.761360 0.000000 2.751200 4.166651 2.871171 3.665583 2.172452 4.443907 1.107594 4.416596 2.179763 3.552716 3.518354 4.394034 4.557218 3.383192 2.499090 3.095001 4.651954 5.474044 0.000000 4.033278 4.601436 3.533308 4.307272 2.148180 4.516066 1.109317 4.248737 2.173153 2.999593 4.617146 5.021369 5.330087 4.295841 2.403879 2.503708 4.416600 5.621973 1.778169 0.000000 5.716916 5.258977 4.519952 3.549750 4.437134 2.164551 4.530830 1.109869 3.548981 2.169377 6.881555 6.651059 4.259476 3.730098 5.472952 3.840101 2.521189 2.393601 5.422223 5.015400 0.000000 4.871484 5.107982 4.042348 2.852247 4.253154 2.171556 4.055078 1.110674 2.838894 2.169850 6.238273 6.371747 3.576366 2.521629 5.361705 4.098515 3.097390 2.477799 4.661726 4.807214 1.773955 0.000000 3.500625 4.652524 3.191785 2.828801 3.065415 3.210246 2.193891 2.653805 1.106231 2.184769 4.846164 5.477361 3.802228 2.113342 4.025419 3.496106 3.892332 4.057971 2.419986 3.072194 3.695968 2.475842 0.000000 4.705093 5.713243 4.318049 4.310082 3.536368 4.365208 2.156022 3.457096 1.107921 2.188673 5.812941 6.429205 5.372917 3.806474 4.301832 3.812953 4.762291 5.315713 2.541135 2.370297 4.244700 3.531186 1.762421 0.000000 5.732390 5.957926 4.814720 4.323148 4.157819 3.561623 3.459051 2.153225 2.182293 1.108370 6.906547 7.069372 5.342666 4.110967 5.116623 3.825189 3.885517 4.298048 4.305933 3.640001 2.394904 2.480701 2.758974 2.303814 0.000000 4.957800 4.701365 3.798148 3.713172 2.875741 2.934199 2.677765 2.193592 2.198948 1.109438 5.884199 5.787597 4.747868 3.913292 3.729649 2.253835 2.782473 3.878469 3.754921 2.742119 2.524979 3.093652 3.052438 2.780541 1.766176 0.000000 2.134875 3.146249 2.931082 4.340027 3.098675 5.544108 3.699428 6.335213 5.015073 5.997322 1.107794 2.222456 4.616848 4.558429 2.512612 4.062867 5.470765 6.359591 3.188016 4.201252 7.300515 6.701121 5.011500 5.667451 6.996205 5.936520 0.000000 2.079838 3.203870 3.240924 4.266992 4.132024 5.695232 4.844439 6.711850 5.843472 6.754578 1.101850 2.242541 4.120535 4.455240 3.872408 5.034051 5.801114 6.260151 4.317461 5.600806 7.691049 6.899541 5.521631 6.610527 7.781244 6.875558 1.803287 0.000000 3.124727 2.083859 3.217280 4.199825 4.151248 5.217584 5.458524 6.565837 6.452873 6.857638 2.237944 1.102750 3.847586 4.925052 3.838013 4.592208 4.952971 5.609523 5.411549 6.111591 7.310940 7.024618 6.330958 7.417180 7.964030 6.713549 3.027575 2.434482 0.000000 3.211607 2.136664 3.021974 4.402126 3.235429 5.204455 4.556298 6.326109 5.815969 6.244178 2.222981 1.107384 4.495080 5.127913 2.539181 3.638083 4.724335 5.873641 4.611699 4.934470 7.053388 6.966404 5.989404 6.680269 7.327864 5.882883 2.377319 2.981049 1.802841 0.000000 C10H18O2 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 0 152.1058 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,12,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(11,12)/rA:30OOCCCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s4;s5;s6;s7;s8s9;s1;s2s11;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6726876 0.6611934 0.5575852 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= 5886 NPrTT= 29226 LenC2= 5676 LenP2D= 19682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 1.96D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 155 155 155 156 156 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -541.308101477611 -541.375147217023 -0.067045739412 -541.562968755277 -0.187821538254 -541.564253440528 -0.001284685252 -541.568576838513 -0.004323397984 -541.568674386328 -0.000097547815 -541.568684140501 -0.000009754173 -541.568762921971 -0.000078781470 -541.568763297117 -0.000000375147 -541.568763350079 -0.000000052961 -541.568763440121 -0.000000090043 -541.568763449733 -0.000000009612 -541.568763449879 -0.000000000146 -541.568763449907 -0.000000000028 -541.568763449899 0.000000000008 -541.568763450 15 5.387842456859e+02 -2.841228687335e+03 9.715387887415e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017003. IVT= 93754 IEndB= 93754 NGot= 402653184 MDV= 327571050 LenX= 327571050 LenY= 327546273 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= 12246 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931964. 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 5.51D-15 1.08D-09 XBig12= 9.83D+01 1.99D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 1.02D+01 4.16D-01. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 1.52D-02 1.14D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 4.21D-06 1.48D-04. 40 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 1.98D-10 1.57D-06. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 9.88D-15 9.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 403 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 128.797 -2.269 104.634 1.185 -0.241 91.550 180.069 -4.043 164.682 2.663 3.436 163.566 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1311.400S 2018-04-15T10:47:05.000+02:00 -18.76280 -18.75830 -9.99058 -9.94796 -9.94680 -9.88921 -9.88713 -9.88528 -9.88513 -9.88419 -9.88331 -9.88308 -0.97319 -0.88647 -0.73926 -0.70200 -0.69192 -0.65240 -0.61193 -0.58540 -0.56385 -0.51852 -0.50946 -0.47774 -0.44488 -0.42985 -0.41618 -0.40725 -0.39899 -0.38247 -0.37520 -0.36488 -0.36194 -0.35089 -0.32799 -0.32692 -0.30845 -0.29982 -0.29043 -0.28751 -0.28273 -0.27215 -0.26696 -0.26024 -0.25149 -0.20827 -0.20226 0.03554 0.06427 0.08038 0.08855 0.10075 0.10364 0.10916 0.11727 0.12482 0.13104 0.13546 0.14028 0.14956 0.15193 0.15914 0.16858 0.17525 0.17733 0.18530 0.18985 0.19961 0.20011 0.20742 0.21375 0.22276 0.24043 0.24527 0.25087 0.25730 0.27743 0.28987 0.29546 0.29953 0.31064 0.31240 0.31884 0.32295 0.33205 0.33870 0.34703 0.35100 0.37003 0.37452 0.37863 0.39845 0.40757 0.41978 0.42660 0.44673 0.46470 0.47385 0.48454 0.49574 0.52575 0.53485 0.55552 0.56662 0.58810 0.60281 0.67580 0.69943 0.72749 0.75485 0.86032 0.87012 0.89239 0.90926 0.92151 0.93221 0.95352 0.95962 0.96971 0.97144 0.99983 1.02276 1.04223 1.07285 1.08481 1.09954 1.10457 1.11517 1.12758 1.15022 1.15857 1.16370 1.18390 1.19785 1.23965 1.25479 1.30193 1.35228 1.37507 1.40636 1.50173 1.53964 1.78298 1.79839 22.43651 22.50932 22.53503 22.56848 22.57889 22.65594 22.66349 22.67924 22.69635 22.71343 41.57322 41.58181 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 O O 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 -0.280756 -0.279394 0.290721 -0.439736 -0.416009 -0.380352 -0.393298 -0.420790 -0.402335 -0.363827 -0.336116 -0.325056 0.233757 0.211495 0.201348 0.225721 0.209126 0.198841 0.216160 0.192716 0.198492 0.196878 0.207193 0.202595 0.192512 0.191431 0.205962 0.231234 0.226268 0.205221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O C C C C C C C C C C -0.280756 -0.279394 0.290721 0.005516 0.011060 0.027615 0.015578 -0.025421 0.007453 0.020115 0.101080 0.106432 0.00000 -2.40191429e-01 4.64041659e-01 -3.01958263e-01 1.28797298e+02 -2.26940769e+00 1.04634466e+02 1.18454191e+00 -2.41383354e-01 9.15499362e+01 -16.2152 -0.0012 -0.0010 -0.0007 14.4478 23.3533 40.2104 59.4644 123.1224 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9444 58.9998 123.1084 169.6169 199.8383 210.7362 244.8920 249.1334 297.3817 355.9039 386.4283 404.9989 445.7612 481.7720 524.0457 627.1540 691.2597 704.1030 738.6474 755.5294 770.3425 824.2415 831.9041 844.8760 872.5378 886.8993 919.4342 939.6642 972.6565 976.5627 999.0330 1003.1958 1022.5864 1068.5936 1105.2203 1113.6396 1115.2123 1126.0154 1136.8204 1154.1928 1167.1678 1184.2939 1211.1929 1236.6952 1241.1961 1260.1907 1282.0590 1301.0643 1310.6722 1315.7284 1326.8154 1339.6079 1345.6087 1351.6786 1353.3583 1367.2173 1371.2235 1451.5987 1455.0562 1462.0163 1462.8461 1477.2369 1483.0716 1487.1509 1492.7984 1496.8473 2951.8404 2965.6945 2967.9877 2976.6452 2979.8422 2982.2489 2990.9251 2995.3136 3007.5547 3013.8850 3019.0949 3022.9220 3035.7084 3039.1161 3050.6182 3061.6310 3072.5512 3087.0883 1.9402 3.1453 2.9761 3.0502 3.0098 2.6442 2.6219 2.5945 2.2332 2.2292 2.6410 3.0649 2.0943 1.9175 2.5647 2.7526 5.6564 3.3381 2.8732 2.3961 1.6298 1.9386 1.4114 1.8592 2.0389 2.2587 3.4541 1.9192 5.7348 4.1280 2.0190 2.4985 2.2937 2.2328 1.6434 2.1314 2.1185 2.1125 1.3403 1.5082 1.1298 1.1264 1.2463 1.2514 1.4649 1.2194 1.2111 1.2584 1.2656 1.3644 1.4241 1.4172 1.4199 1.4923 1.4781 1.4351 1.3943 1.0808 1.0928 1.0884 1.0838 1.0811 1.0833 1.0786 1.0843 1.0827 1.0604 1.0626 1.0627 1.0652 1.0649 1.0643 1.0648 1.0643 1.0889 1.0735 1.0991 1.0970 1.0964 1.0994 1.0972 1.0998 1.1006 1.1024 0.0017 0.0065 0.0266 0.0517 0.0708 0.0692 0.0926 0.0949 0.1164 0.1664 0.2324 0.2962 0.2452 0.2622 0.4150 0.6379 1.5925 0.9750 0.9236 0.8059 0.5698 0.7760 0.5755 0.7819 0.9146 1.0468 1.7204 0.9984 3.1966 2.3195 1.1872 1.4815 1.4131 1.5022 1.1827 1.5574 1.5523 1.5781 1.0205 1.1838 0.9068 0.9308 1.0772 1.1276 1.3296 1.1410 1.1729 1.2551 1.2809 1.3916 1.4771 1.4985 1.5147 1.6064 1.5951 1.5806 1.5446 1.3418 1.3632 1.3707 1.3664 1.3900 1.4039 1.4054 1.4236 1.4292 5.4439 5.5064 5.5153 5.5609 5.5713 5.5772 5.6122 5.6262 5.8032 5.7453 5.9027 5.9065 5.9528 5.9829 6.0159 6.0738 6.1219 6.1902 1.5199 0.5250 5.0870 1.8034 3.9628 1.5015 0.6804 0.2009 5.4865 1.2558 6.5853 2.8904 3.7905 1.8979 4.6518 1.1696 0.3817 2.2924 17.1595 7.9002 18.3940 13.5081 5.8792 2.1900 4.2769 7.8263 55.0525 22.1279 12.7822 22.9793 12.1737 35.0016 8.0451 70.5897 2.4689 15.0417 4.8818 10.5746 4.4359 6.9970 1.1190 1.4376 3.7963 7.7407 11.9470 3.7501 4.6655 3.0323 1.3284 1.8737 1.1121 1.6106 1.0752 6.4079 5.2985 4.5647 8.0039 11.2307 1.7396 10.8665 8.3355 9.3407 8.0643 3.6133 21.9526 13.8795 35.2335 28.4624 14.9844 37.2859 9.2484 45.8911 17.7731 137.3819 73.0020 4.6616 8.4812 63.8688 64.1013 60.8993 72.1274 9.7463 19.2097 58.7243 8 8 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 0.03 0.02 0.01 -0.03 -0.03 0.07 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