Gaussian 09 GINC-KIMIK2022 CBGUSER 000045150 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:14,15,19,18,16,13,11,10,12,5,8,17,7,6,9,20,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:39OOO1NCC3C3CC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s5;s1s6;s6;s7;s9;s7;s4;s4;s11s12;s1;s10;s13s18;s2s3s17;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9258.inp" -scrdir="/scratch/" chk=000045150.chk nprocshared=4 mem=7GB #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 000045150 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 9 17 8 20 20 5 14 15 8 21 22 7 9 10 11 13 23 24 12 18 25 16 26 16 27 19 28 29 30 31 32 33 34 35 20 36 37 19 38 39 1.366 1.4245 1.4312 1.3655 1.2235 1.4555 1.4649 1.465 1.5203 1.0976 1.0986 1.4152 1.4044 1.4045 1.4044 1.4044 1.0943 1.0969 1.3953 1.3951 1.0878 1.3953 1.088 1.3917 1.0866 1.395 1.0881 1.0971 1.0943 1.0962 1.0957 1.0962 1.0958 1.0861 1.5059 1.0947 1.0966 1.3918 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 8 5 5 14 4 4 4 8 8 21 7 7 9 6 6 11 2 2 2 5 5 23 1 1 6 6 6 18 7 7 16 9 9 16 7 7 19 4 4 4 29 29 30 4 4 4 32 32 33 11 11 12 1 1 1 20 20 36 10 10 19 13 13 18 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 17 20 14 15 15 8 21 22 21 22 22 9 10 10 11 13 13 5 23 24 23 24 24 6 12 12 18 25 25 16 26 26 16 27 27 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 20 36 37 36 37 37 19 38 38 18 39 39 3 17 17 116.9071 115.4976 110.7119 110.7154 110.1772 110.6704 110.3063 111.8621 108.3797 109.5349 105.9255 119.2655 119.2761 121.4584 119.285 119.2697 121.4452 108.7486 106.6214 109.2668 112.0951 110.5306 109.4677 121.3602 117.9546 120.6852 120.6791 121.1393 118.1816 120.6805 120.544 118.7755 120.0445 120.9291 119.0235 120.6893 120.529 118.7817 110.3042 111.9128 112.5237 104.7127 107.5437 109.4672 110.6129 112.1369 110.5201 108.4342 106.5581 108.3836 120.0393 119.9414 120.0191 108.8445 109.0031 111.0092 108.8313 108.1949 110.9057 120.0432 119.9544 120.0025 120.0426 119.9547 120.0027 126.0518 108.9779 124.9703 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 9 9 9 20 20 20 8 8 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 4 4 4 21 21 21 22 22 22 9 9 10 10 7 7 10 10 7 7 9 9 6 6 13 13 6 6 11 11 1 1 6 6 6 6 25 25 7 7 26 26 9 9 27 27 7 7 28 28 1 1 36 36 37 37 10 10 38 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 18 9 9 17 17 17 8 8 8 20 20 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 19 6 12 20 36 37 5 23 24 3 17 8 21 22 8 21 22 29 30 31 29 30 31 32 33 34 32 33 34 2 23 24 2 23 24 2 23 24 11 13 11 13 1 12 1 12 18 25 18 25 16 26 16 26 19 28 19 28 16 27 16 27 19 38 19 38 12 35 12 35 11 35 11 35 18 39 18 39 2 3 2 3 2 3 13 39 13 39 -120.0504 59.9856 150.659 -90.7692 31.6789 -179.9926 -58.9371 59.2784 -0.007 -179.9657 -58.2368 -178.1672 64.2059 179.2674 59.3371 -58.2898 -170.7531 73.0971 -50.6617 -47.9442 -164.094 72.1472 -176.4581 62.3609 -58.6903 60.7351 -60.4459 178.5029 179.2641 61.6309 -60.7886 -59.6575 -177.2908 60.2898 55.4732 -62.16 175.4205 -0.0124 -179.9962 179.9824 -0.0014 -179.9668 -0.0038 0.0385 -179.9985 0.0162 -179.9873 -179.9892 0.0074 0.0155 179.9802 179.999 -0.0363 -0.0177 179.9855 179.9988 0.002 179.9814 0.6029 0.0172 -179.3613 -0.0119 179.9923 179.9915 -0.0043 -0.0023 179.8484 -179.9676 -0.117 -0.0141 -179.8647 179.3762 -0.4743 0.0222 -179.9918 -179.9809 0.005 178.9041 -1.0552 60.2243 -119.7349 -60.3694 119.6713 -0.0074 -179.9933 179.9884 0.0025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 10117 LenP2D= 31706. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00104 0.00381 0.00519 0.00673 0.00879 0.01223 0.01876 0.01975 0.02000 0.02020 0.02084 0.02090 0.02095 0.02099 0.02118 0.02134 0.02160 0.02165 0.02169 0.02174 0.02180 0.02192 0.02365 0.02440 0.04095 0.04640 0.05566 0.05700 0.05738 0.06663 0.07048 0.07066 0.07459 0.07527 0.07717 0.09108 0.10940 0.11279 0.12588 0.13412 0.14529 0.15194 0.15880 0.15968 0.16000 0.16000 0.16002 0.16005 0.16022 0.16045 0.16064 0.16102 0.16178 0.16471 0.17611 0.18644 0.21444 0.22000 0.22098 0.22436 0.22487 0.23434 0.23752 0.24191 0.24305 0.24694 0.25045 0.25314 0.27724 0.30395 0.30716 0.31999 0.33864 0.33957 0.34007 0.34033 0.34079 0.34093 0.34156 0.34190 0.34257 0.34328 0.34386 0.34846 0.35036 0.35061 0.35106 0.35263 0.35266 0.35279 0.35691 0.36103 0.36492 0.38346 0.39072 0.39832 0.41452 0.41778 0.41901 0.43758 0.44682 0.45470 0.45801 0.45890 0.46610 0.47045 0.49912 0.51989 0.54535 0.92453 RFO step: Lambda=-2.48533681D-08. 1 2 3 0.00132098 0.00000189 0.00000000 0.00000071 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.65764 2.74159 2.82508 2.64003 2.35019 2.79787 2.79403 2.79193 2.89780 2.08815 2.11409 2.73347 2.72584 2.70557 2.71400 2.71012 2.08563 2.08529 2.64536 2.64194 2.06685 2.63404 2.07068 2.70405 2.06713 2.64038 2.07227 2.08662 2.08481 2.11609 2.08768 2.11555 2.08674 2.07012 2.88483 2.09734 2.09512 2.70331 2.07012 2.07069 2.04944 2.03104 1.97783 1.96662 1.95122 1.93012 1.89379 1.96908 1.89005 1.90876 1.86946 2.06489 2.09032 2.12797 2.08713 2.06804 2.12801 1.85273 1.89323 1.90119 1.97884 1.93743 1.89833 1.99305 2.17347 2.11666 2.09834 2.07030 2.11454 2.09899 2.07945 2.10475 2.08562 2.12061 2.07695 2.10988 2.07149 2.10181 1.90877 1.93175 1.97138 1.87642 1.88674 1.88587 1.91009 1.98130 1.91711 1.88167 1.88318 1.88774 2.11309 2.09808 2.07202 1.88173 1.94407 1.94933 1.89900 1.90426 1.88471 2.10106 2.09409 2.08803 2.09872 2.09653 2.08793 2.17479 1.87934 2.22901 3.11688 -0.02449 -3.10790 -1.02562 1.08343 -2.90745 -0.77530 1.28838 0.02220 -3.11063 -1.32435 2.88821 0.81964 2.72135 0.65072 -1.41785 3.06297 0.99883 -1.11831 -0.97479 -3.03893 1.12712 -3.04691 1.13332 -0.98246 0.98493 -1.11801 3.04938 -3.10789 1.09856 -1.04438 -1.03499 -3.11172 1.02852 0.99659 -1.08014 3.06011 0.00006 3.14069 -3.13995 0.00068 -3.14103 0.00035 -0.00106 3.14033 -0.00088 3.13867 -3.14083 -0.00128 -0.00031 -3.14159 -3.14091 0.00100 0.00007 -3.14142 3.14067 -0.00081 3.14086 -0.00314 -0.00050 3.13869 0.00033 3.14084 -3.13917 0.00134 0.00017 -3.14083 3.14144 0.00044 0.00024 3.14124 -3.13901 0.00199 -0.00062 -3.14133 3.14087 0.00016 -3.04103 0.10968 1.13145 -2.00103 -0.92091 2.22980 0.00042 3.14113 -3.14009 0.00062 0.00000 -0.00001 -0.00004 0.00005 0.00001 -0.00002 -0.00001 -0.00003 0.00002 0.00000 0.00001 0.00002 0.00001 0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 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 0.00000 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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0.00016 0.00018 -0.00006 -0.00020 -0.00007 -0.00001 0.00003 -0.00006 0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 0.00004 0.00001 0.00000 -0.00001 0.00010 0.00008 0.00003 -0.00006 -0.00007 -0.00009 0.00000 0.00009 0.00001 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00011 0.00002 -0.00009 -0.00005 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00005 -0.00006 0.00001 0.00060 0.00063 -0.00026 -0.00030 -0.00022 0.00262 0.00258 0.00264 0.00004 -0.00009 -0.00158 -0.00170 -0.00177 -0.00232 -0.00244 -0.00251 0.00021 0.00018 0.00021 0.00105 0.00101 0.00104 0.00098 0.00096 0.00093 0.00038 0.00036 0.00033 -0.00068 -0.00090 -0.00069 -0.00053 -0.00075 -0.00054 -0.00054 -0.00076 -0.00056 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00006 0.00002 0.00005 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00010 0.00003 0.00013 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00003 -0.00002 -0.00003 -0.00012 -0.00013 0.00004 0.00002 0.00002 0.00001 -0.00078 -0.00091 -0.00086 -0.00100 -0.00078 -0.00092 -0.00003 -0.00001 -0.00002 0.00000 2.65771 2.74151 2.82492 2.64017 2.35015 2.79776 2.79390 2.79181 2.89793 2.08814 2.11406 2.73351 2.72580 2.70558 2.71399 2.71013 2.08563 2.08529 2.64538 2.64194 2.06685 2.63406 2.07069 2.70404 2.06713 2.64038 2.07227 2.08663 2.08484 2.11612 2.08769 2.11555 2.08675 2.07012 2.88487 2.09734 2.09514 2.70332 2.07012 2.07070 2.04941 2.03120 1.97784 1.96706 1.95147 1.92992 1.89395 1.96910 1.89016 1.90871 1.86941 2.06487 2.09032 2.12800 2.08713 2.06804 2.12802 1.85290 1.89341 1.90113 1.97864 1.93736 1.89832 1.99308 2.17341 2.11669 2.09835 2.07031 2.11453 2.09900 2.07946 2.10473 2.08560 2.12059 2.07699 2.10989 2.07149 2.10181 1.90887 1.93183 1.97141 1.87636 1.88666 1.88579 1.91009 1.98139 1.91713 1.88164 1.88314 1.88770 2.11308 2.09805 2.07205 1.88174 1.94418 1.94934 1.89890 1.90421 1.88470 2.10106 2.09408 2.08804 2.09872 2.09653 2.08794 2.17484 1.87928 2.22902 3.11749 -0.02386 -3.10816 -1.02592 1.08321 -2.90484 -0.77272 1.29102 0.02224 -3.11072 -1.32593 2.88651 0.81787 2.71903 0.64828 -1.42036 3.06318 0.99901 -1.11810 -0.97375 -3.03792 1.12816 -3.04593 1.13428 -0.98153 0.98532 -1.11765 3.04972 -3.10857 1.09767 -1.04507 -1.03552 -3.11247 1.02798 0.99605 -1.08090 3.05955 0.00003 3.14067 -3.13998 0.00066 -3.14101 0.00035 -0.00103 3.14033 -0.00085 3.13871 -3.14080 -0.00125 -0.00029 -3.14153 -3.14089 0.00105 0.00005 -3.14142 3.14066 -0.00081 3.14086 -0.00304 -0.00048 3.13881 0.00032 3.14083 -3.13918 0.00132 0.00016 -3.14082 3.14141 0.00042 0.00022 3.14121 -3.13913 0.00186 -0.00058 -3.14130 3.14089 0.00016 -3.04181 0.10877 1.13058 -2.00203 -0.92169 2.22889 0.00039 3.14113 -3.14011 0.00062 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000008 0.007427 0.001321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.628588e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 19 9 17 8 20 20 5 14 15 8 21 22 7 9 10 11 13 23 24 12 18 25 16 26 16 27 19 28 29 30 31 32 33 34 35 20 36 37 19 38 39 1.4064 1.4508 1.495 1.397 1.2437 1.4806 1.4785 1.4774 1.5335 1.105 1.1187 1.4465 1.4425 1.4317 1.4362 1.4341 1.1037 1.1035 1.3999 1.3981 1.0937 1.3939 1.0958 1.4309 1.0939 1.3972 1.0966 1.1042 1.1032 1.1198 1.1048 1.1195 1.1043 1.0955 1.5266 1.1099 1.1087 1.4305 1.0955 1.0958 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 9 8 5 5 14 4 4 4 8 8 21 7 7 9 6 6 11 2 2 2 5 5 23 1 1 6 6 6 18 7 7 16 9 9 16 7 7 19 4 4 4 29 29 30 4 4 4 32 32 33 11 11 12 1 1 1 20 20 36 10 10 19 13 13 18 2 2 3 1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 17 20 14 15 15 8 21 22 21 22 22 9 10 10 11 13 13 5 23 24 23 24 24 6 12 12 18 25 25 16 26 26 16 27 27 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 12 35 35 20 36 37 36 37 37 19 38 38 18 39 39 3 17 17 117.424 116.3701 113.3215 112.6788 111.7969 110.5875 108.5061 112.82 108.2919 109.3637 107.1119 118.3094 119.7668 121.9238 119.5839 118.4901 121.926 106.1539 108.4739 108.9303 113.379 111.0065 108.7663 114.1934 124.5309 121.2756 120.2262 118.6196 121.1541 120.2632 119.1436 120.5932 119.497 121.5022 119.0007 120.8873 118.6876 120.4251 109.3645 110.6808 112.9517 107.5112 108.102 108.0524 109.4403 113.5202 109.8424 107.8117 107.8984 108.1593 121.0709 120.211 118.7181 107.8153 111.3871 111.6881 108.8046 109.1058 107.9857 120.3818 119.9826 119.6356 120.2478 120.1225 119.6297 124.6066 107.6782 127.7131 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 9 9 9 20 20 20 8 8 14 14 14 15 15 15 5 5 5 15 15 15 5 5 5 14 14 14 4 4 4 21 21 21 22 22 22 9 9 10 10 7 7 10 10 7 7 9 9 6 6 13 13 6 6 11 11 1 1 6 6 6 6 25 25 7 7 26 26 9 9 27 27 7 7 28 28 1 1 36 36 37 37 10 10 38 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 17 17 18 18 18 9 9 17 17 17 8 8 8 20 20 5 5 5 5 5 5 14 14 14 14 14 14 15 15 15 15 15 15 8 8 8 8 8 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 19 19 19 6 12 20 36 37 5 23 24 3 17 8 21 22 8 21 22 29 30 31 29 30 31 32 33 34 32 33 34 2 23 24 2 23 24 2 23 24 11 13 11 13 1 12 1 12 18 25 18 25 16 26 16 26 19 28 19 28 16 27 16 27 19 38 19 38 12 35 12 35 11 35 11 35 18 39 18 39 2 3 2 3 2 3 13 39 13 178.5842 -1.4033 -178.0695 -58.7636 62.0761 -166.5848 -44.4212 73.8187 1.2719 -178.226 -75.8794 165.4823 46.9619 155.922 37.2836 -81.2367 175.4954 57.2289 -64.0742 -55.8515 -174.1179 64.579 -174.5752 64.9347 -56.291 56.4326 -64.0575 174.7168 -178.0691 62.9431 -59.8383 -59.3006 -178.2884 58.9301 57.1006 -61.8872 175.3313 0.0032 179.9481 -179.9061 0.0388 -179.9677 0.0203 -0.0605 179.9275 -0.0504 179.8328 -179.9563 -0.0731 -0.0178 -179.9997 -179.9608 0.0573 0.0038 -179.9901 179.9474 -0.0466 179.9579 -0.1798 -0.0288 179.8335 0.0191 179.9569 -179.8611 0.0768 0.0096 -179.9563 179.9912 0.0254 0.0138 179.9801 -179.852 0.1143 -0.0353 -179.9848 179.9585 0.0091 -174.2382 6.2842 64.8271 -114.6505 -52.7641 127.7583 0.024 179.9737 -179.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 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24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13216 0.85956 0.93120 0.89336 0.96209 1.34165 1.18510 0.12521 0.45308 0.37951 1.13229 0.85937 0.94528 0.87717 1.00516 1.22423 1.23256 0.13878 0.40759 0.41668 1.13251 0.85916 0.97893 0.84328 1.30060 1.05462 1.03408 0.42771 0.26311 0.30039 1.15937 0.83092 0.83593 0.71794 0.91545 0.90016 1.20900 0.06534 0.02705 0.38868 1.17427 0.81416 0.73375 0.60923 0.82332 0.91091 0.92910 0.04052 0.16272 0.18521 1.17424 0.81372 0.75665 0.40585 0.90660 0.93460 0.82389 -0.07420 -0.03364 0.13065 1.17428 0.81376 0.76061 0.38398 0.89811 0.94272 0.80888 -0.21464 -0.10179 0.09517 1.17432 0.81414 0.74877 0.60750 0.75852 0.89717 0.96905 0.01674 0.13065 0.17281 1.17433 0.81383 0.77122 0.28147 0.80365 0.96730 0.80443 -0.00048 -0.02663 0.16048 1.17434 0.81398 0.75287 0.54869 0.92346 0.91777 0.79010 0.20172 0.04168 0.22341 1.17433 0.81400 0.75063 0.55017 0.91046 0.92086 0.80577 0.21724 0.08530 0.23876 1.17429 0.81405 0.74952 0.52586 0.91011 0.92618 0.81990 0.11233 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10.981998 9.653590 1.446491 0.000000 4.859752 1.494969 2.785465 2.477956 1.533452 7.243287 8.572978 0.000000 1.406364 4.792800 4.166867 8.526762 7.182309 1.442451 2.480316 6.141366 0.000000 2.776713 6.236581 4.652926 9.723177 8.574290 1.431726 2.489687 7.274184 2.512890 0.000000 4.243081 7.480560 6.997323 11.216251 9.812497 2.491229 1.436188 8.896613 2.839668 3.798007 0.000000 2.483833 5.138228 5.105641 8.843784 7.415320 2.477274 2.856212 6.600513 1.399866 3.791969 2.459507 0.000000 4.867085 8.475392 7.294790 12.148759 10.870421 2.475510 1.434136 9.710969 3.784851 2.841450 2.509543 4.290076 0.000000 7.704954 4.428258 5.447170 1.478535 2.472128 10.036875 11.380699 3.120872 8.992412 9.940550 11.727596 9.440390 12.467821 0.000000 8.457150 4.845174 6.544474 1.477424 2.462044 10.843797 12.090327 3.767944 9.612787 11.001678 12.197872 9.769223 13.317886 2.447667 0.000000 3.768129 6.559575 6.475914 10.247055 8.805952 2.853305 2.454242 8.027796 2.445348 4.284912 1.393876 1.430922 3.775553 10.848638 11.131730 0.000000 1.450788 2.361668 2.489958 6.108116 4.751703 3.726013 4.920154 3.765347 2.441738 4.226770 5.133174 2.871379 6.180618 6.673361 7.173602 4.301428 0.000000 4.174752 7.599710 5.880467 11.012663 9.909501 2.453506 2.854066 8.575750 3.783640 1.398052 4.290065 4.930762 2.452020 11.161819 12.323125 5.122273 5.624772 0.000000 5.047751 8.622455 7.104764 12.165430 10.985710 2.842310 2.462990 9.715432 4.284370 2.454376 3.784189 5.132964 1.397230 12.373606 13.424958 4.917196 6.471750 1.430530 0.000000 2.406336 1.397044 1.243665 4.911476 3.712833 4.786079 6.125296 2.458045 3.725497 4.886686 6.532160 4.374823 7.254268 5.385475 6.129064 5.798375 1.526585 6.232662 7.302423 0.000000 6.177575 2.626196 4.723966 2.109901 1.105001 8.530794 9.712849 2.153171 7.235251 8.846918 9.742716 7.301021 10.990099 3.396496 2.539249 8.649271 4.811475 10.214037 11.213441 3.999908 0.000000 5.993539 2.629321 4.523713 2.174494 1.118726 8.318275 9.525909 2.177298 7.085537 8.561708 9.629240 7.246410 10.759348 2.691593 2.943468 8.600856 4.734769 9.899199 10.926137 3.875875 1.788868 0.000000 4.922680 2.121004 2.550272 2.807153 2.216461 7.236625 8.618723 1.103666 6.273646 7.090538 9.082383 6.905855 9.662723 2.898307 4.248361 8.330916 4.058267 8.323323 9.538356 2.620715 3.102566 2.572759 0.000000 5.170886 2.126733 2.957037 2.747407 2.186857 7.505365 8.844178 1.103490 6.458623 7.471724 9.209938 6.963981 9.944645 3.566941 3.949166 8.379414 4.160020 8.738224 9.901963 2.836572 2.495161 3.103590 1.794262 0.000000 2.406544 5.512489 3.706712 8.846273 7.776218 2.178582 3.472524 6.415390 2.731177 1.093731 4.666982 4.125627 3.935104 9.010091 10.171062 4.912463 3.772660 2.175529 3.454168 4.125671 8.124833 7.816247 6.155685 6.589752 0.000000 5.338534 8.544093 8.091239 12.272247 10.855775 3.479889 2.190006 9.972527 3.935427 4.676008 1.095759 3.455474 2.740604 12.795272 13.223459 2.167542 6.207212 4.928717 4.131907 7.621756 10.754662 10.650966 10.170829 10.284509 5.622958 0.000000 2.777854 4.573028 5.028709 8.169579 6.710585 3.476986 3.949708 6.065824 2.180935 4.690244 3.436704 1.093877 5.383721 8.858368 8.986677 2.182164 2.573837 5.915120 6.206033 4.085717 6.497782 6.519918 6.499166 6.467880 4.844763 4.341287 0.000000 5.844561 9.425244 8.348702 13.128263 11.818690 3.465973 2.183837 10.703665 4.660448 3.938045 2.732139 4.924861 1.096598 13.475637 14.261185 4.119013 7.095354 3.450246 2.169476 8.247205 11.894069 11.680522 10.690971 10.945784 5.031683 2.504895 5.997551 0.000000 8.693442 5.426998 6.309591 2.118481 3.415616 11.020060 12.384798 4.037860 10.007169 10.857899 12.767877 10.488911 13.443683 1.104192 2.662766 11.904347 7.690579 12.046768 13.295462 6.351560 4.213409 3.739225 3.801636 4.277394 9.893060 13.841764 9.914496 14.466313 0.000000 7.086172 4.110827 4.686956 2.134321 2.723646 9.361649 10.741318 2.799611 8.420630 9.145461 11.201915 9.009359 11.754997 1.103235 3.406567 10.423920 6.205410 10.314156 11.569259 4.826241 3.771192 2.955241 2.222990 3.256718 8.175764 12.282323 8.538291 12.787702 1.780295 0.000000 7.938375 4.747623 5.915776 2.175140 2.818263 10.227990 11.525396 3.672490 9.158770 10.200954 11.810095 9.529105 12.633617 1.119785 2.793017 10.901557 6.888761 11.429268 12.593755 5.736217 3.726482 2.579375 3.424360 4.344920 9.318541 12.854771 8.916148 13.613772 1.800421 1.799085 0.000000 9.353209 5.765053 7.259425 2.118897 3.409100 11.745005 13.026705 4.546243 10.556766 11.818035 13.192107 10.779400 14.219837 2.668373 1.104753 12.157191 8.119399 13.109047 14.259837 6.980419 3.571388 3.923964 4.890637 4.591965 10.940364 14.230158 10.026383 15.186029 2.404513 3.657877 3.115681 0.000000 8.748699 5.186585 7.038499 2.180865 2.820810 11.105375 12.303667 4.295917 9.837181 11.342048 12.333897 9.898875 13.562343 2.796794 1.119499 11.223362 7.431584 12.679168 13.733570 6.513672 2.897574 2.878054 4.729474 4.701731 10.556449 13.334191 9.069579 14.475853 3.106264 3.824854 2.679281 1.797328 0.000000 8.424888 4.839803 6.675221 2.123607 2.691014 10.791217 11.991719 3.928942 9.516292 11.034922 12.022267 9.578989 13.254735 3.401374 1.104256 10.910276 7.088716 12.378428 13.430668 6.157538 2.304724 3.330229 4.640513 3.932951 10.251397 13.026057 8.748829 14.169297 3.653893 4.236220 3.814379 1.785974 1.800894 0.000000 4.656593 7.057629 7.272383 10.644234 9.177843 3.948637 3.450592 8.548972 3.428244 5.380302 2.163237 2.180357 4.668753 11.319777 11.412341 1.095461 4.945263 6.194584 5.897630 6.470809 8.920920 8.933707 8.943716 8.920773 5.988528 2.502774 2.487629 4.829895 12.385278 10.986156 11.324311 12.467593 11.439611 11.132315 0.000000 2.123898 2.648668 3.151276 6.295436 4.928564 4.082966 5.126463 4.048678 2.748560 4.743513 5.154036 2.833842 6.438493 7.075297 7.225718 4.196251 1.109864 6.114555 6.851200 2.157440 4.744756 5.050435 4.582682 4.248684 4.401955 6.181655 2.346236 7.284272 8.059717 6.717381 7.360119 8.187713 7.531590 6.970719 4.705960 0.000000 2.126689 2.556358 3.217364 6.125849 4.700111 4.116400 5.167777 3.998741 2.776040 4.770492 5.197472 2.864730 6.481168 6.632966 7.100546 4.235048 1.108688 6.145655 6.889679 2.160466 4.768114 4.433991 4.280222 4.622075 4.419126 6.227143 2.361920 7.329892 7.704104 6.254446 6.669447 8.102785 7.190520 7.069995 4.742283 1.794684 0.000000 4.819455 8.012843 6.072943 11.232180 10.232764 3.447782 3.949465 8.838467 4.673667 2.164553 5.385510 5.908177 3.438499 11.283770 12.597496 6.193233 6.240998 1.095461 2.190033 6.621574 10.618377 10.264666 8.480003 8.955443 2.511361 6.006334 6.844669 4.348511 12.108296 10.370049 11.593799 13.317418 13.000946 12.708018 7.272643 6.790550 6.817738 0.000000 6.113844 9.662637 8.051199 13.157556 12.009699 3.938017 3.456354 10.712465 5.380131 3.440670 4.672129 6.203750 2.165560 13.320889 14.441572 5.894223 7.547113 2.190219 1.095764 8.324316 12.263325 11.956185 10.490595 10.877801 4.354140 4.836501 7.283598 2.502470 14.220582 12.482293 13.549145 15.254799 14.763854 14.464647 6.825355 7.931059 7.970488 2.513954 0.000000 1.0071886 0.0992126 0.0913874 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= 225 225 225 225 225 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9781 LenP2D= 30636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.955832953207 -900.070440837820 -0.114607884613 -900.155020344017 -0.084579506198 -899.560937709217 0.594082634801 -900.255224208744 -0.694286499527 -900.305019031938 -0.049794823194 -900.307773307388 -0.002754275450 -900.307884335760 -0.000111028372 -900.307926167932 -0.000041832172 -900.307931322646 -0.000005154714 -900.307812387565 0.000118935081 -900.307812677726 -0.000000290161 -900.307812635928 0.000000041799 -900.307812812532 -0.000000176604 -900.307812829854 -0.000000017322 -900.307812830561 -0.000000000707 -900.307812830642 -0.000000000081 -900.307812830684 -0.000000000043 -900.307812831 18 8.973121727429e+02 -4.982226231586e+03 1.743394739868e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.15220906e-01 4.48580905e-01 -1.35394209e+00 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010091508 -0.026701294 0.023346343 0.006349354 0.023542892 -0.013308941 -0.005278727 -0.028654988 0.020119645 -0.007173702 -0.003901526 0.005411179 0.008361767 0.008677769 0.006969347 -0.010162615 -0.010617236 0.007902316 0.009459109 0.006000251 -0.004032408 -0.017316709 -0.011705938 0.003710630 0.007638840 0.035010193 -0.008940145 -0.006546298 -0.024854527 0.005000740 0.005610125 0.023014911 -0.005163955 -0.012012218 0.000285221 0.005426804 0.011871803 -0.019888038 -0.003931317 -0.009309909 -0.010144853 0.009107437 -0.005889631 0.004234408 0.008205671 0.021098367 0.001249625 -0.010363269 -0.003388754 0.006279480 -0.002429841 -0.021469747 -0.002845303 0.010387652 0.022682626 0.005717266 -0.011548114 0.016132915 0.015137636 -0.005400568 -0.002791627 0.004908080 0.002844222 0.005266096 -0.001611489 -0.014356799 -0.002055418 -0.007200678 0.001459761 -0.002743530 -0.002936294 0.005133598 -0.005144155 0.004190533 0.002753964 0.005318711 -0.001431534 -0.002484899 -0.005581788 0.002688554 0.002661402 0.004266791 0.003874823 -0.002348713 -0.005995669 0.000301880 -0.000739624 0.005508350 -0.001324255 0.002724604 0.006501417 -0.002922425 -0.012894685 -0.003692487 -0.004240918 0.001101220 0.000678763 0.000490367 -0.014797742 0.001040124 0.006091471 0.001378476 0.001763801 0.005866773 -0.001232825 -0.005272164 0.009215274 -0.004043420 0.000125630 0.004473932 -0.007640730 -0.002248892 -0.005692244 0.001683511 0.004490959 -0.004577798 -0.001670528 0.035010193 0.010192417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -900.334287474985 -900.334331614963 -0.000044139978 -900.334363387738 -0.000031772775 -900.334359240659 0.000004147079 -900.334364128019 -0.000004887360 -900.334364181900 -0.000000053881 -900.334364216756 -0.000000034856 -900.334364218461 -0.000000001704 -900.334364218591 -0.000000000131 -900.334364218631 -0.000000000040 -900.334364218624 0.000000000006 -900.334364219 11 8.959167506319e+02 -4.903476769012e+03 1.704951804619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411476717. IVT= 191416 IEndB= 191416 NGot= 939524096 MDV= 534873220 LenX= 534873220 LenY= 534816135 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815056 -18.801940 -18.772020 -14.000158 -10.040371 -9.979578 -9.968321 -9.958386 -9.931788 -9.917639 -9.917222 -9.915267 -9.914187 -9.908462 -9.907517 -9.903612 -9.902504 -9.901263 -9.899963 -9.898432 -1.018600 -0.982209 -0.941726 -0.845008 -0.791676 -0.743854 -0.724238 -0.699575 -0.674763 -0.668065 -0.643582 -0.642470 -0.603183 -0.563089 -0.556991 -0.537585 -0.528839 -0.512857 -0.485485 -0.468462 -0.458655 -0.450272 -0.446903 -0.440230 -0.425605 -0.421104 -0.412480 -0.403702 -0.399997 -0.390312 -0.378884 -0.373149 -0.369593 -0.356713 -0.355597 -0.351475 -0.342408 -0.334801 -0.331063 -0.330234 -0.320697 -0.311147 -0.306352 -0.303496 -0.295552 -0.282951 -0.278688 -0.264993 -0.238038 -0.230651 -0.220380 -0.182120 -0.170382 -0.063489 -0.054599 -0.039288 0.000212 0.022741 0.051949 0.054437 0.073756 0.088541 0.093830 0.098797 0.104421 0.110063 0.113563 0.126012 0.128650 0.130490 0.136593 0.139470 0.140884 0.143033 0.150437 0.154587 0.160442 0.171134 0.172617 0.175016 0.177539 0.186824 0.192635 0.199945 0.203402 0.209237 0.212456 0.222399 0.228606 0.236338 0.244273 0.247115 0.249965 0.257527 0.259353 0.263133 0.271914 0.280693 0.284510 0.295874 0.299650 0.304810 0.308831 0.321099 0.331068 0.333372 0.337128 0.345021 0.349330 0.353203 0.355102 0.360958 0.365471 0.365976 0.373078 0.375392 0.377786 0.384840 0.390982 0.400753 0.403947 0.408580 0.422480 0.424725 0.427085 0.430904 0.439702 0.450312 0.460618 0.463541 0.475699 0.490515 0.495455 0.506279 0.513320 0.518656 0.571976 0.573346 0.589657 0.604408 0.620152 0.631569 0.635158 0.640424 0.649581 0.677330 0.699651 0.720693 0.725573 0.740382 0.766189 0.775317 0.788278 0.796738 0.829746 0.831143 0.850093 0.851440 0.868819 0.892469 0.901306 0.915838 0.926176 0.931118 0.952747 0.964184 0.980978 0.986953 0.998120 1.002875 1.011146 1.026269 1.045570 1.050893 1.059966 1.069719 1.092736 1.110837 1.120671 1.138289 1.144621 1.153724 1.173172 1.189477 1.195787 1.226428 1.244714 1.264878 1.304825 1.329706 1.350502 1.375042 1.438635 1.466215 1.484321 1.639634 1.726380 1.806859 22.261303 22.398471 22.476465 22.481687 22.542826 22.556489 22.577986 22.582694 22.588084 22.610329 22.622957 22.660536 22.694742 22.725339 22.765143 22.793917 31.506627 41.493937 41.524567 41.558261 29.115851 29.115695 29.116987 22.050496 15.956305 15.956788 15.955459 15.958446 15.957840 15.957910 15.957770 15.953910 15.952703 15.955697 15.954499 15.955764 15.954653 15.955802 15.954507 15.954398 2.478548 2.544226 2.823832 1.757386 1.516706 1.538287 1.627911 1.639753 1.645079 1.671596 1.419392 1.692699 1.660497 1.555576 1.516114 1.597264 1.416237 1.743435 1.372008 1.569165 1.170945 1.402594 1.268797 1.059502 1.386738 1.502767 1.496578 1.187352 1.885461 1.448440 1.376346 1.352600 1.386083 1.363337 1.238668 1.039601 1.340472 1.369282 1.289491 1.462516 1.539950 1.799128 1.779094 1.336234 1.491821 1.862278 1.230116 2.211443 2.442795 1.464700 1.187029 1.439625 1.669403 1.461236 2.234911 1.473782 1.523569 2.294711 1.630539 1.767213 1.202974 1.371734 1.332502 1.428120 1.458433 1.279493 1.250528 1.345693 1.434500 1.431079 1.201399 1.726930 1.255053 1.450876 1.403079 1.111114 1.596413 1.423430 1.554210 1.559540 1.415495 1.324598 1.738078 1.354401 1.646171 1.422399 1.504680 1.134942 1.438454 1.071666 1.325380 1.282426 1.159724 1.444052 1.368387 1.248319 1.841205 1.617496 1.214027 1.574743 1.423267 1.296478 1.895085 1.236888 1.404487 1.818308 1.935343 1.802796 1.772848 1.470842 1.790649 1.966320 1.783448 1.814332 2.174759 2.218678 2.091369 1.433287 1.610998 1.729481 2.260671 1.639646 1.884928 1.509130 2.417224 1.600620 2.120791 2.199120 1.885083 2.150276 1.540388 2.160321 2.991343 1.507699 2.354242 2.516195 2.632881 1.533349 2.153429 2.284587 2.283335 2.556670 2.574441 2.638355 2.393677 2.637016 2.457135 2.708779 2.658585 2.488309 2.381155 2.149392 2.294012 2.476604 2.522319 2.691884 2.889346 2.637013 2.798011 2.912299 2.987997 2.926083 2.972773 2.972093 2.730180 2.934944 2.983267 2.952232 2.939244 2.892632 2.589629 2.822280 2.949983 2.592017 2.671821 2.581864 2.773303 2.652697 2.631946 2.656731 2.685298 2.805685 2.802418 2.642601 2.701661 2.990540 2.598107 2.795494 2.968950 2.932868 3.199759 2.936024 2.896428 3.790593 2.938340 5.047019 5.211493 5.399234 57.410529 57.408061 57.406622 57.399674 57.391612 57.398520 57.399277 57.395536 57.395229 57.406646 57.387376 57.402465 57.401295 57.400286 57.389583 57.377141 80.072626 105.850195 105.842243 105.842308 8.959167506319D+02 PT6213.800S 2017-05-10T19:49:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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-0.000005364 -0.000001999 0.000003836 0.000001379 0.000000056 0.000003836 -0.000005092 0.000000461 -0.000014633 -0.000008179 -0.000010598 -0.000004812 0.000007340 -0.000000412 -0.000019195 -0.000001284 0.000003452 -0.000001683 -0.000004663 0.000009077 -0.000008815 0.000001299 0.000006427 -0.000003286 0.000003424 0.000001402 0.000004301 -0.000007511 0.000001444 0.000001546 0.000000103 0.000001068 -0.000005133 -0.000003464 -0.000003023 0.000000628 0.000001386 -0.000001442 0.000001487 254.17609999999985 AuxInfo=1/0/N:14,15,19,18,16,13,11,10,12,5,8,17,7,6,9,20,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:39OOO1NCC3C3CC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s5;s1s6;s6;s7;s9;s7;s4;s4;s11s12;s1;s10;s13s18;s2s3s17;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000045150 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:14,15,19,18,16,13,11,10,12,5,8,17,7,6,9,20,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:39OOO1NCC3C3CC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s5;s1s6;s6;s7;s9;s7;s4;s4;s11s12;s1;s10;s13s18;s2s3s17;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22291.inp" -scrdir="/scratch/" chk=000045150-Freq.chk nprocshared=8 mem=31GB #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 000045150 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000181 0.000044 0.101218 0.027667 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.614644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1402.2738528155 238 556 238 73 73 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:14,15,19,18,16,13,11,10,12,5,8,17,7,6,9,20,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:39OOO1NCC3C3CC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s5;s1s6;s6;s7;s9;s7;s4;s4;s11s12;s1;s10;s13s18;s2s3s17;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.615592 0.000000 2.762926 2.339224 0.000000 7.289945 3.749948 5.187703 0.000000 6.014418 2.421160 4.252950 1.480570 0.000000 2.391913 6.000901 4.919823 9.677807 8.397980 0.000000 3.721645 7.262000 6.346096 10.981998 9.653590 1.446491 0.000000 4.859752 1.494969 2.785464 2.477956 1.533452 7.243287 8.572978 0.000000 1.406364 4.792800 4.166867 8.526762 7.182309 1.442450 2.480315 6.141366 0.000000 2.776713 6.236581 4.652926 9.723176 8.574290 1.431727 2.489688 7.274183 2.512890 0.000000 4.243080 7.480560 6.997323 11.216251 9.812497 2.491228 1.436188 8.896613 2.839667 3.798007 0.000000 2.483833 5.138228 5.105641 8.843784 7.415320 2.477274 2.856211 6.600513 1.399866 3.791969 2.459507 0.000000 4.867085 8.475392 7.294790 12.148759 10.870421 2.475510 1.434135 9.710969 3.784851 2.841451 2.509542 4.290076 0.000000 7.704954 4.428257 5.447170 1.478535 2.472128 10.036875 11.380699 3.120872 8.992412 9.940549 11.727596 9.440390 12.467821 0.000000 8.457150 4.845174 6.544474 1.477424 2.462044 10.843797 12.090327 3.767944 9.612787 11.001677 12.197872 9.769223 13.317886 2.447667 0.000000 3.768129 6.559575 6.475914 10.247054 8.805952 2.853305 2.454243 8.027796 2.445348 4.284913 1.393877 1.430922 3.775553 10.848637 11.131730 0.000000 1.450788 2.361668 2.489958 6.108116 4.751703 3.726013 4.920154 3.765347 2.441739 4.226770 5.133174 2.871379 6.180618 6.673361 7.173602 4.301429 0.000000 4.174753 7.599711 5.880467 11.012663 9.909502 2.453506 2.854066 8.575750 3.783641 1.398053 4.290064 4.930762 2.452020 11.161819 12.323125 5.122274 5.624773 0.000000 5.047751 8.622455 7.104763 12.165429 10.985710 2.842310 2.462990 9.715432 4.284370 2.454376 3.784189 5.132965 1.397231 12.373605 13.424958 4.917197 6.471750 1.430529 0.000000 2.406335 1.397045 1.243665 4.911476 3.712834 4.786079 6.125295 2.458045 3.725496 4.886685 6.532159 4.374823 7.254268 5.385475 6.129064 5.798374 1.526585 6.232662 7.302422 0.000000 6.177575 2.626196 4.723966 2.109901 1.105000 8.530795 9.712849 2.153172 7.235251 8.846918 9.742716 7.301021 10.990098 3.396497 2.539249 8.649271 4.811475 10.214038 11.213441 3.999908 0.000000 5.993539 2.629321 4.523713 2.174494 1.118726 8.318275 9.525910 2.177299 7.085538 8.561708 9.629240 7.246411 10.759349 2.691593 2.943468 8.600856 4.734769 9.899200 10.926138 3.875876 1.788868 0.000000 4.922680 2.121004 2.550273 2.807153 2.216460 7.236626 8.618724 1.103666 6.273647 7.090538 9.082383 6.905855 9.662723 2.898307 4.248361 8.330916 4.058267 8.323323 9.538356 2.620715 3.102566 2.572759 0.000000 5.170886 2.126733 2.957036 2.747407 2.186857 7.505364 8.844178 1.103489 6.458623 7.471723 9.209938 6.963981 9.944645 3.566941 3.949166 8.379414 4.160019 8.738224 9.901963 2.836572 2.495162 3.103590 1.794262 0.000000 2.406545 5.512489 3.706712 8.846273 7.776218 2.178583 3.472524 6.415390 2.731177 1.093731 4.666982 4.125627 3.935105 9.010091 10.171062 4.912464 3.772660 2.175529 3.454168 4.125670 8.124833 7.816248 6.155685 6.589752 0.000000 5.338533 8.544092 8.091239 12.272247 10.855775 3.479889 2.190006 9.972527 3.935426 4.676008 1.095759 3.455474 2.740604 12.795271 13.223459 2.167541 6.207212 4.928717 4.131908 7.621755 10.754661 10.650966 10.170829 10.284508 5.622958 0.000000 2.777854 4.573027 5.028709 8.169579 6.710585 3.476986 3.949708 6.065823 2.180935 4.690244 3.436704 1.093877 5.383721 8.858368 8.986677 2.182164 2.573837 5.915120 6.206033 4.085716 6.497782 6.519918 6.499166 6.467879 4.844763 4.341287 0.000000 5.844561 9.425244 8.348702 13.128263 11.818690 3.465973 2.183837 10.703665 4.660448 3.938046 2.732139 4.924862 1.096598 13.475637 14.261185 4.119013 7.095355 3.450245 2.169476 8.247204 11.894069 11.680522 10.690972 10.945784 5.031684 2.504895 5.997551 0.000000 8.693442 5.426998 6.309592 2.118481 3.415616 11.020061 12.384798 4.037860 10.007170 10.857898 12.767877 10.488911 13.443683 1.104192 2.662766 11.904347 7.690579 12.046769 13.295462 6.351561 4.213409 3.739225 3.801637 4.277394 9.893060 13.841763 9.914496 14.466313 0.000000 7.086172 4.110827 4.686956 2.134322 2.723647 9.361649 10.741318 2.799611 8.420631 9.145460 11.201915 9.009360 11.754997 1.103235 3.406567 10.423920 6.205410 10.314156 11.569259 4.826242 3.771192 2.955241 2.222990 3.256719 8.175764 12.282322 8.538291 12.787702 1.780295 0.000000 7.938375 4.747622 5.915775 2.175140 2.818263 10.227990 11.525395 3.672489 9.158770 10.200953 11.810094 9.529105 12.633616 1.119784 2.793017 10.901556 6.888761 11.429268 12.593754 5.736217 3.726482 2.579375 3.424359 4.344920 9.318540 12.854770 8.916147 13.613771 1.800421 1.799084 0.000000 9.353209 5.765053 7.259425 2.118897 3.409099 11.745005 13.026705 4.546243 10.556766 11.818035 13.192107 10.779400 14.219837 2.668373 1.104753 12.157190 8.119399 13.109047 14.259836 6.980419 3.571387 3.923963 4.890636 4.591965 10.940364 14.230157 10.026383 15.186029 2.404513 3.657877 3.115680 0.000000 8.748699 5.186585 7.038499 2.180864 2.820810 11.105375 12.303667 4.295917 9.837181 11.342047 12.333896 9.898876 13.562343 2.796794 1.119499 11.223361 7.431583 12.679169 13.733570 6.513673 2.897574 2.878053 4.729473 4.701731 10.556449 13.334191 9.069579 14.475854 3.106263 3.824854 2.679281 1.797328 0.000000 8.424887 4.839802 6.675220 2.123606 2.691013 10.791216 11.991719 3.928942 9.516291 11.034921 12.022266 9.578989 13.254734 3.401374 1.104256 10.910275 7.088715 12.378428 13.430667 6.157537 2.304724 3.330228 4.640512 3.932951 10.251396 13.026056 8.748828 14.169297 3.653893 4.236219 3.814379 1.785974 1.800894 0.000000 4.656593 7.057629 7.272382 10.644234 9.177843 3.948636 3.450591 8.548971 3.428244 5.380302 2.163237 2.180357 4.668753 11.319776 11.412341 1.095460 4.945263 6.194583 5.897630 6.470808 8.920919 8.933707 8.943715 8.920772 5.988528 2.502773 2.487629 4.829895 12.385277 10.986156 11.324311 12.467592 11.439610 11.132314 0.000000 2.123898 2.648667 3.151275 6.295436 4.928564 4.082966 5.126463 4.048678 2.748561 4.743513 5.154036 2.833842 6.438493 7.075297 7.225718 4.196252 1.109864 6.114556 6.851200 2.157439 4.744756 5.050435 4.582682 4.248683 4.401955 6.181655 2.346236 7.284272 8.059717 6.717381 7.360119 8.187712 7.531590 6.970718 4.705960 0.000000 2.126690 2.556358 3.217364 6.125849 4.700111 4.116401 5.167777 3.998741 2.776041 4.770493 5.197472 2.864730 6.481168 6.632965 7.100545 4.235048 1.108688 6.145655 6.889679 2.160465 4.768114 4.433991 4.280222 4.622075 4.419126 6.227143 2.361920 7.329892 7.704103 6.254446 6.669446 8.102784 7.190520 7.069994 4.742282 1.794684 0.000000 4.819456 8.012844 6.072943 11.232180 10.232764 3.447782 3.949465 8.838467 4.673667 2.164553 5.385510 5.908177 3.438499 11.283770 12.597496 6.193233 6.240998 1.095461 2.190033 6.621574 10.618377 10.264667 8.480004 8.955443 2.511360 6.006334 6.844668 4.348510 12.108296 10.370049 11.593798 13.317418 13.000946 12.708018 7.272643 6.790550 6.817738 0.000000 6.113845 9.662637 8.051200 13.157556 12.009699 3.938017 3.456355 10.712465 5.380131 3.440671 4.672129 6.203750 2.165560 13.320889 14.441572 5.894224 7.547113 2.190219 1.095764 8.324316 12.263326 11.956186 10.490596 10.877801 4.354140 4.836502 7.283598 2.502470 14.220583 12.482293 13.549145 15.254799 14.763855 14.464646 6.825355 7.931059 7.970489 2.513954 0.000000 C16H19NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17609999999985 AuxInfo=1/0/N:14,15,19,18,16,13,11,10,12,5,8,17,7,6,9,20,4,3,2,1/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,16.3,18.1/rA:39OOO1NCC3C3CC3C3C3C3C3CCC3CC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s6;s2s5;s1s6;s6;s7;s9;s7;s4;s4;s11s12;s1;s10;s13s18;s2s3s17;s5;s5;s8;s8;s10;s11;s12;s13;s14;s14;s14;s15;s15;s15;s16;s17;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0071885 0.0992126 0.0913874 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= 12561 NPrTT= 64023 LenC2= 9781 LenP2D= 30636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 4.33D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -899.998855514195 -900.102815345384 -0.103959831190 -900.162821979192 -0.060006633807 -899.684982869515 0.477839109677 -900.294932465063 -0.609949595548 -900.329569818591 -0.034637353529 -900.334020906116 -0.004451087525 -900.334281551499 -0.000260645383 -900.334311342920 -0.000029791421 -900.334316142743 -0.000004799823 -900.334303035972 0.000013106771 -900.334303214485 -0.000000178513 -900.334303245344 -0.000000030859 -900.334303403403 -0.000000158060 -900.334303418370 -0.000000014966 -900.334303418889 -0.000000000519 -900.334303418926 -0.000000000037 -900.334303418936 -0.000000000010 -900.334303419 18 8.959170708820e+02 -4.903477408430e+03 1.704952181313e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477589. IVT= 192288 IEndB= 192288 NGot= 4160749568 MDV= 3756097820 LenX= 3756097820 LenY= 3756040735 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 4160748936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296911. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.12D+02 1.32D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.77D+02 4.04D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 7.59D-01 8.63D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.05D-04 1.73D-03. 74 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.98D-08 2.05D-05. 12 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 5.56D-12 2.40D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.38D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 556 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.383 16.466 215.228 -3.761 2.525 101.383 431.663 35.747 467.585 -10.551 12.369 159.313 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1857.800S 2017-05-10T19:53:53.000+02:00 -18.81505 -18.80194 -18.77201 -14.00014 -10.04036 -9.97958 -9.96831 -9.95839 -9.93178 -9.91764 -9.91723 -9.91527 -9.91419 -9.90846 -9.90751 -9.90361 -9.90250 -9.90126 -9.89996 -9.89843 -1.01860 -0.98221 -0.94172 -0.84500 -0.79167 -0.74385 -0.72424 -0.69957 -0.67476 -0.66806 -0.64358 -0.64247 -0.60318 -0.56309 -0.55699 -0.53758 -0.52884 -0.51286 -0.48548 -0.46846 -0.45865 -0.45027 -0.44690 -0.44023 -0.42560 -0.42110 -0.41248 -0.40370 -0.39999 -0.39031 -0.37888 -0.37315 -0.36959 -0.35671 -0.35560 -0.35147 -0.34241 -0.33480 -0.33106 -0.33024 -0.32070 -0.31115 -0.30635 -0.30349 -0.29555 -0.28295 -0.27869 -0.26499 -0.23803 -0.23065 -0.22038 -0.18211 -0.17037 -0.06349 -0.05459 -0.03928 0.00021 0.02275 0.05195 0.05445 0.07376 0.08854 0.09383 0.09880 0.10442 0.11006 0.11356 0.12601 0.12865 0.13050 0.13660 0.13947 0.14089 0.14304 0.15043 0.15458 0.16044 0.17114 0.17262 0.17502 0.17754 0.18683 0.19264 0.19995 0.20342 0.20924 0.21246 0.22240 0.22861 0.23634 0.24428 0.24712 0.24997 0.25754 0.25939 0.26313 0.27193 0.28071 0.28451 0.29589 0.29964 0.30481 0.30884 0.32112 0.33105 0.33339 0.33715 0.34503 0.34935 0.35323 0.35510 0.36096 0.36550 0.36597 0.37309 0.37540 0.37779 0.38485 0.39099 0.40072 0.40394 0.40860 0.42248 0.42471 0.42708 0.43092 0.43971 0.45032 0.46063 0.46356 0.47570 0.49052 0.49547 0.50630 0.51336 0.51870 0.57199 0.57340 0.58964 0.60441 0.62017 0.63159 0.63515 0.64044 0.64959 0.67735 0.69965 0.72071 0.72559 0.74037 0.76617 0.77529 0.78830 0.79674 0.82977 0.83113 0.85011 0.85145 0.86881 0.89247 0.90129 0.91584 0.92618 0.93112 0.95275 0.96416 0.98097 0.98695 0.99812 1.00288 1.01115 1.02627 1.04557 1.05090 1.05997 1.06972 1.09273 1.11084 1.12067 1.13830 1.14462 1.15374 1.17321 1.18947 1.19578 1.22648 1.24472 1.26487 1.30480 1.32970 1.35052 1.37504 1.43863 1.46623 1.48431 1.63967 1.72639 1.80686 22.26131 22.39848 22.47647 22.48169 22.54283 22.55649 22.57799 22.58270 22.58809 22.61033 22.62296 22.66054 22.69475 22.72534 22.76515 22.79392 31.50664 41.49395 41.52458 41.55826 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.258965 -0.274943 -0.201450 -0.092800 -0.358906 0.130124 0.435483 -0.257405 0.249136 -0.368869 -0.452467 -0.378523 -0.422873 -0.612557 -0.612689 -0.245047 -0.383698 -0.236488 -0.237468 0.225461 0.224485 0.195834 0.235600 0.243948 0.284761 0.237040 0.244595 0.236823 0.227348 0.225103 0.191382 0.225071 0.190787 0.228413 0.223510 0.242034 0.242839 0.229335 0.226036 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.258965 -0.274943 -0.201450 -0.092800 0.061413 0.130124 0.435483 0.222144 0.249136 -0.084108 -0.215427 -0.133928 -0.186050 0.031275 0.031582 -0.021537 0.101175 -0.007153 -0.011432 0.225461 0.00000 1.04065724e+00 1.07882930e+00 3.51590186e-01 2.70382848e+02 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