Gaussian 09 GINC-KIMIK2066 CBGUSER 000133297 EM64L-G09RevD.01 8-Jul-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 256.17539999999985 0 1 AuxInfo=1/0/N:15,16,20,7,17,18,14,8,19,9,12,10,13,11,3,5,4,6,1,2/E:(1,2)(19,20)/CRV:3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:38O1O1NNN2NCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s3s7;s4s7;s3;s10;s5s11;s6s11;s10;s4;s4;s12;s13;s5s14;s17s18;s7;s7;s8;s8;s9;s9;s3;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19258.inp" -scrdir="/scratch/" chk=000133297.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000133297 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 6 6 8 10 27 9 15 16 12 19 13 8 9 21 22 23 24 25 26 11 14 12 13 17 18 19 28 29 30 31 32 33 34 20 35 20 36 37 38 1.2517 1.2518 1.4276 1.4153 1.0126 1.4578 1.464 1.4639 1.3464 1.3528 1.4262 1.5281 1.5319 1.0964 1.0981 1.0973 1.0961 1.0985 1.0957 1.4015 1.3874 1.4106 1.4052 1.3922 1.3919 1.3801 1.0834 1.0948 1.0962 1.0961 1.0959 1.0958 1.0961 1.3971 1.0885 1.3893 1.0874 1.0852 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 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 8 8 10 9 9 15 12 1 1 2 8 8 8 9 9 21 3 3 3 7 7 23 4 4 4 7 7 25 3 3 11 10 10 12 5 5 11 6 6 11 10 10 19 4 4 4 29 29 30 4 4 4 32 32 33 12 12 20 13 13 20 5 5 14 17 17 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 27 27 15 16 16 19 2 13 13 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 11 14 14 12 13 13 11 17 17 11 18 18 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 20 35 35 20 36 36 14 37 37 18 38 38 122.7308 117.1038 114.1773 110.6215 110.6291 110.2797 118.2119 122.5367 118.7324 118.7309 114.6009 108.9328 108.7964 110.315 107.7996 106.0347 110.7201 110.8141 110.7889 107.0189 109.6456 107.7352 111.958 111.2275 110.8974 109.3542 108.4302 104.686 123.8834 115.9201 120.1964 118.081 121.5789 120.3402 121.8581 120.087 118.0549 124.4111 115.1974 120.3915 117.5399 124.2108 118.2422 111.324 112.3406 110.2694 108.4234 106.1864 108.0513 110.5926 110.581 112.1375 106.4561 108.4826 108.3912 121.6216 119.7974 118.5811 119.5803 121.3593 119.0604 124.1126 115.0206 120.8664 120.0116 119.8986 120.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 27 27 27 8 8 27 27 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 19 19 12 12 1 1 2 2 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 3 3 14 14 3 3 11 11 10 10 13 13 10 10 12 12 5 5 11 11 6 6 11 11 10 10 28 28 12 12 35 35 13 13 36 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 12 12 19 19 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 23 24 7 23 24 11 14 11 14 7 25 26 7 25 26 29 30 31 29 30 31 32 33 34 32 33 34 11 17 14 37 11 18 11 18 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 12 13 12 13 19 28 19 28 5 17 5 17 6 18 6 18 20 35 20 35 20 36 20 36 5 37 5 37 18 38 18 38 17 38 17 38 -163.2681 -44.6759 74.8554 45.5811 164.1733 -76.2953 160.0087 -20.0018 -48.0786 131.9108 -82.6967 39.983 156.0505 154.7989 -82.5215 33.5461 60.5623 -61.2554 178.1542 -176.7295 61.4528 -59.1377 -61.2585 -178.9255 59.9705 176.0377 58.3707 -62.7333 -0.0078 179.9822 -0.0009 -179.7783 -89.9762 90.0154 90.0014 -90.007 -57.697 -178.5671 64.8478 178.1965 57.3265 -59.2586 63.0322 -57.8379 -174.423 -57.983 178.2792 64.6831 65.3856 -58.3522 -171.9484 -179.2607 57.0016 -56.5946 179.9868 -0.0079 -0.0023 -179.997 -179.9956 -0.981 -0.0057 179.0089 0.0094 -179.9809 -179.9959 0.0139 -0.0258 179.983 179.9796 -0.0116 179.9989 0.0031 -0.0107 179.9935 -179.9864 0.0099 0.0056 -179.9982 0.0076 179.7726 -179.0674 0.6976 0.005 -179.9979 -179.9992 -0.002 -0.0022 -179.9994 -179.9986 0.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 206 228 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10886 LenP2D= 35010. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.47D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00258 0.00396 0.00463 0.00629 0.00841 0.00843 0.01326 0.01641 0.01915 0.01974 0.02080 0.02093 0.02154 0.02160 0.02176 0.02190 0.02215 0.02231 0.02304 0.02332 0.02339 0.02446 0.03629 0.04100 0.04218 0.04793 0.04934 0.05534 0.05647 0.07066 0.07075 0.07455 0.07531 0.08548 0.09379 0.09442 0.09842 0.12184 0.12543 0.12861 0.14673 0.15024 0.15877 0.15967 0.15980 0.15997 0.16002 0.16009 0.16017 0.16048 0.16067 0.16131 0.17949 0.18702 0.21529 0.22046 0.22142 0.22529 0.23067 0.23641 0.24181 0.24231 0.24936 0.25285 0.26382 0.27753 0.29011 0.29231 0.33153 0.33675 0.33871 0.33942 0.34073 0.34100 0.34110 0.34138 0.34153 0.34178 0.34239 0.34361 0.34740 0.34994 0.35099 0.35267 0.35389 0.35694 0.35968 0.36574 0.36830 0.37830 0.38287 0.40556 0.41619 0.44178 0.44670 0.45138 0.45574 0.46327 0.47164 0.47738 0.48659 0.49828 0.53308 0.54076 0.76212 0.81416 1.14972 RFO step: Lambda=-5.01296907D-09. 1 2 0.00067581 0.00000014 0.00000006 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 2.43722 2.47282 2.78527 2.60061 1.94094 2.79886 2.78917 2.79328 2.62408 2.55167 2.79815 2.91299 2.92854 2.09071 2.09343 2.09370 2.09841 2.11806 2.09094 2.77854 2.68934 2.76072 2.73193 2.70822 2.65929 2.66646 2.06254 2.08648 2.11708 2.08750 2.08649 2.08832 2.11557 2.63549 2.06702 2.67539 2.06565 2.07223 2.06715 2.15028 2.02232 2.04191 1.97834 1.96602 1.95549 2.03166 2.13886 2.07084 2.07131 1.98664 1.88247 1.91853 1.91924 1.89378 1.85905 1.93342 1.90358 1.92776 1.91221 1.89403 1.89234 1.97163 1.95359 1.87784 1.88977 1.91789 1.84915 2.15314 2.08905 2.03980 2.03061 2.24154 2.00760 2.17787 1.99814 2.10692 2.17733 1.95677 2.14754 2.11699 2.09188 2.07427 1.93028 1.97286 1.91173 1.88267 1.87838 1.88499 1.91303 1.91211 1.98042 1.88678 1.88680 1.88227 2.12338 2.02546 2.13417 2.10123 2.06928 2.11227 2.16829 2.02535 2.08955 2.07833 2.11215 2.09266 -3.10025 -0.99423 1.08382 0.44352 2.54954 -1.65560 3.10716 0.01966 -0.44077 2.75491 -1.26255 0.87608 2.90071 2.77727 -1.36729 0.65734 1.00580 -1.10718 3.07328 -3.02862 1.14159 -0.96114 -0.96554 -3.03314 1.14549 3.06242 0.99483 -1.10973 0.02485 -3.09237 0.01229 -3.13195 -2.51868 0.68131 0.69188 -2.39132 -1.13963 3.04267 0.97948 3.00896 0.90807 -1.15513 0.98873 -1.11217 3.10783 -0.93550 -3.10937 1.16164 1.17872 -0.99515 -3.00732 -3.07748 1.03183 -0.98034 -3.04618 0.00118 0.04274 3.09010 3.07985 -0.07294 -0.01110 3.11930 -0.05257 3.06322 -3.11273 0.00306 0.19827 -3.00787 -3.03651 0.04054 3.08295 -0.03896 -0.03536 3.12592 3.03134 -0.08014 -0.05302 3.11869 -0.01878 3.12556 3.13390 -0.00494 0.02439 -3.12781 -3.13812 -0.00714 0.01887 -3.11224 3.12960 -0.00151 -0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 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 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 -0.00002 0.00006 -0.00005 -0.00003 0.00004 0.00001 0.00000 -0.00002 0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00002 -0.00003 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00019 -0.00017 -0.00016 -0.00020 -0.00018 -0.00017 -0.00007 0.00002 -0.00007 0.00001 0.00029 0.00021 0.00029 0.00022 0.00015 0.00022 0.00017 0.00016 0.00017 0.00024 0.00024 0.00025 0.00011 0.00013 0.00012 0.00005 0.00007 0.00007 -0.00006 -0.00005 -0.00006 0.00000 0.00004 0.00007 -0.00002 0.00001 -0.00046 -0.00042 -0.00051 -0.00050 -0.00045 -0.00054 -0.00051 -0.00046 -0.00055 -0.00018 -0.00011 -0.00012 -0.00010 -0.00004 -0.00005 -0.00013 -0.00007 -0.00008 0.00003 0.00005 -0.00005 -0.00003 -0.00014 -0.00011 -0.00006 -0.00004 0.00011 0.00010 0.00010 0.00008 -0.00005 -0.00009 -0.00003 -0.00007 -0.00006 -0.00006 -0.00005 -0.00005 -0.00001 -0.00008 0.00002 -0.00005 0.00012 0.00006 0.00010 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00005 0.00010 0.00012 2.43717 2.47280 2.78535 2.60060 1.94094 2.79885 2.78914 2.79326 2.62411 2.55167 2.79821 2.91299 2.92855 2.09072 2.09343 2.09369 2.09840 2.11805 2.09095 2.77853 2.68934 2.76069 2.73190 2.70821 2.65930 2.66647 2.06255 2.08649 2.11708 2.08750 2.08649 2.08833 2.11558 2.63549 2.06702 2.67541 2.06565 2.07223 2.06716 2.15025 2.02229 2.04198 1.97834 1.96606 1.95551 2.03164 2.13887 2.07084 2.07130 1.98662 1.88254 1.91851 1.91923 1.89376 1.85903 1.93339 1.90353 1.92774 1.91226 1.89404 1.89239 1.97163 1.95357 1.87790 1.88972 1.91786 1.84919 2.15315 2.08905 2.03978 2.03064 2.24150 2.00761 2.17787 1.99814 2.10691 2.17736 1.95673 2.14755 2.11699 2.09191 2.07424 1.93028 1.97286 1.91174 1.88267 1.87837 1.88497 1.91304 1.91213 1.98044 1.88675 1.88679 1.88225 2.12338 2.02547 2.13416 2.10122 2.06930 2.11227 2.16830 2.02535 2.08953 2.07833 2.11214 2.09266 -3.10044 -0.99440 1.08366 0.44332 2.54935 -1.65577 3.10710 0.01968 -0.44084 2.75492 -1.26225 0.87629 2.90100 2.77750 -1.36714 0.65756 1.00596 -1.10702 3.07345 -3.02837 1.14183 -0.96089 -0.96543 -3.03301 1.14561 3.06248 0.99490 -1.10967 0.02479 -3.09242 0.01224 -3.13195 -2.51864 0.68138 0.69186 -2.39130 -1.14009 3.04225 0.97897 3.00846 0.90761 -1.15567 0.98822 -1.11263 3.10728 -0.93568 -3.10948 1.16152 1.17862 -0.99518 -3.00736 -3.07761 1.03176 -0.98042 -3.04615 0.00124 0.04269 3.09007 3.07972 -0.07305 -0.01116 3.11926 -0.05246 3.06332 -3.11263 0.00314 0.19821 -3.00796 -3.03655 0.04046 3.08289 -0.03902 -0.03540 3.12587 3.03133 -0.08022 -0.05300 3.11863 -0.01866 3.12563 3.13400 -0.00490 0.02438 -3.12784 -3.13813 -0.00717 0.01889 -3.11219 3.12970 -0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002111 0.000676 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.977371e-09 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 1 2 3 3 3 4 4 4 5 5 6 7 7 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 18 19 20 6 6 8 10 27 9 15 16 12 19 13 8 9 21 22 23 24 25 26 11 14 12 13 17 18 19 28 29 30 31 32 33 34 20 35 20 36 37 38 1.2897 1.3086 1.4739 1.3762 1.0271 1.4811 1.476 1.4781 1.3886 1.3503 1.4807 1.5415 1.5497 1.1064 1.1078 1.1079 1.1104 1.1208 1.1065 1.4703 1.4231 1.4609 1.4457 1.4331 1.4072 1.411 1.0915 1.1041 1.1203 1.1047 1.1041 1.1051 1.1195 1.3946 1.0938 1.4158 1.0931 1.0966 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 9 9 15 12 1 1 2 8 8 8 9 9 21 3 3 3 7 7 23 4 4 4 7 7 25 3 3 11 10 10 12 5 5 11 6 6 11 10 10 19 4 4 4 29 29 30 4 4 4 32 32 33 12 12 20 13 13 20 5 5 14 17 17 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 10 27 27 15 16 16 19 2 13 13 9 21 22 21 22 22 7 23 24 23 24 24 7 25 26 25 26 26 11 14 14 12 13 13 11 17 17 11 18 18 19 28 28 29 30 31 30 31 31 32 33 34 33 34 34 20 35 35 20 36 36 14 37 37 18 38 38 123.2022 115.8703 116.9929 113.3506 112.6446 112.0415 116.4058 122.5478 118.6505 118.6773 113.8261 107.8577 109.9237 109.9643 108.5053 106.5156 110.777 109.0673 110.4526 109.5615 108.52 108.4232 112.9663 111.9326 107.5925 108.2758 109.8871 105.9483 123.366 119.6939 116.8719 116.3455 128.4307 115.0268 124.783 114.4849 120.7173 124.7516 112.1145 123.0452 121.2944 119.8559 118.8466 110.5966 113.0363 109.5341 107.8692 107.6231 108.0017 109.6084 109.5556 113.4695 108.1043 108.1058 107.8461 121.661 116.0503 122.2787 120.3916 118.5611 121.0243 124.2338 116.0438 119.7222 119.0797 121.0171 119.9004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 27 27 27 8 8 27 27 15 15 15 16 16 16 9 9 9 16 16 16 9 9 9 15 15 15 19 19 12 12 1 1 2 2 9 9 9 21 21 21 22 22 22 8 8 8 21 21 21 22 22 22 3 3 14 14 3 3 11 11 10 10 13 13 10 10 12 12 5 5 11 11 6 6 11 11 10 10 28 28 12 12 35 35 13 13 36 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 8 8 8 8 8 8 10 10 10 10 9 9 9 9 9 9 15 15 15 15 15 15 16 16 16 16 16 16 12 12 19 19 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 23 24 7 23 24 11 14 11 14 7 25 26 7 25 26 29 30 31 29 30 31 32 33 34 32 33 34 11 17 14 37 11 18 11 18 3 23 24 3 23 24 3 23 24 4 25 26 4 25 26 4 25 26 12 13 12 13 19 28 19 28 5 17 5 17 6 18 6 18 20 35 20 35 20 36 20 36 5 37 5 37 18 38 18 38 17 38 17 -177.6312 -56.9652 62.0984 25.4117 146.0777 -94.8587 178.0274 1.1266 -25.2542 157.8449 -72.3386 50.1955 166.1983 159.126 -78.3399 37.6628 57.628 -63.4366 176.0859 -173.527 65.4083 -55.0691 -55.3215 -173.786 65.6315 175.4639 56.9993 -63.5831 1.424 -177.1796 0.7044 -179.4476 -144.3095 39.0362 39.6419 -137.0124 -65.2957 174.3321 56.1199 172.4005 52.0283 -66.1838 56.6498 -63.7224 178.0655 -53.6004 -178.1539 66.5573 67.5357 -57.0178 -172.3066 -176.3268 59.1197 -56.1691 -174.5333 0.0678 2.4486 177.0498 176.4627 -4.179 -0.6358 178.7225 -3.0123 175.5094 -178.3466 0.1752 11.3599 -172.3382 -173.9793 2.3225 176.6401 -2.232 -2.0258 179.1021 173.683 -4.5917 -3.0377 178.6876 -1.0759 179.0814 179.5594 -0.2833 1.3977 -179.2104 -179.8009 -0.4089 1.0809 -178.318 179.3126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 256.17539999999985 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5.970373 2.160634 6.185316 4.410441 4.582997 2.271506 2.347761 5.980973 5.099462 3.633694 0.000000 7.842129 5.998417 4.606395 2.131694 8.150281 7.011364 2.801472 3.372339 2.724289 5.645605 6.957671 8.065674 7.539827 5.789485 1.104120 3.407564 9.391334 8.936627 7.105844 9.784682 2.245451 3.793936 3.899326 2.889165 2.989215 3.766455 4.762495 5.079319 0.000000 8.025673 6.173724 5.540824 2.174319 9.336609 7.329422 3.652566 4.591831 2.813377 6.690917 7.821010 9.052364 8.129525 7.102482 1.120310 2.803702 10.269756 9.468813 8.433585 10.467253 3.338114 4.461013 5.326106 4.229926 2.576117 3.723594 5.367306 6.555037 1.798134 0.000000 8.322695 6.222082 5.342604 2.118741 8.533092 7.397286 4.074418 4.412482 3.416717 6.218958 7.388481 8.436439 7.927376 6.372339 1.104657 2.662284 9.699047 9.262986 7.571469 10.078577 3.853016 5.112563 5.150078 3.654228 3.739976 4.204634 5.346919 5.768453 1.782659 1.800079 0.000000 5.404631 3.248331 4.057109 2.121178 7.251328 4.554548 3.982945 4.214036 2.680219 4.855569 5.398976 6.617641 5.367313 5.707874 3.400409 1.104125 7.541252 6.498265 6.816928 7.508590 4.680865 4.621140 5.320301 3.941357 3.278367 2.275357 3.426421 5.747090 4.232623 3.818461 3.657373 0.000000 7.133962 4.919924 5.071764 2.121239 8.030169 6.203422 4.605461 4.798410 3.410439 5.808055 6.585981 7.661812 6.833830 6.306101 2.678337 1.105092 8.708309 8.010050 7.390632 8.879203 4.951256 5.494539 5.820054 4.162190 3.899160 3.554313 4.722662 6.091245 3.663529 3.139231 2.412725 1.788476 0.000000 6.667176 4.720009 5.287516 2.180893 8.863831 6.007684 4.326955 5.037186 2.825932 6.304537 7.016689 8.289058 6.976055 7.072352 2.795726 1.119512 9.267819 8.136141 8.289288 9.218051 4.703451 4.973423 6.079942 4.750399 2.838187 2.898757 4.707353 6.905585 3.826622 2.688002 3.096219 1.800189 1.798004 0.000000 6.055033 6.122726 5.913382 9.026639 2.505191 5.365536 8.387754 7.138301 8.810057 4.640902 3.476395 2.151077 3.898241 4.740670 10.230469 9.275565 1.093818 3.433188 3.852395 2.184215 9.252429 8.417891 7.203573 7.359566 9.813925 8.195068 6.180072 5.792309 10.193419 11.151419 10.473509 8.466326 9.531867 10.206717 0.000000 2.403040 3.669292 5.186759 7.798706 5.309358 2.522793 7.181641 6.646388 7.147306 4.774406 3.479220 3.927979 2.155468 5.939369 9.233694 7.750063 3.421376 1.093097 6.115996 2.189626 8.264782 6.878354 7.103133 7.201042 7.838101 6.177387 4.725822 6.911382 9.454377 9.817835 9.760107 6.751300 8.376461 8.311261 4.355312 0.000000 7.521210 6.518302 4.592911 7.149874 2.079893 6.433913 6.459385 4.920016 7.272483 3.458167 3.919076 3.311667 5.349081 2.174343 7.837079 7.898913 4.452036 6.096303 1.096574 5.727600 6.881690 6.874238 4.617772 4.749390 8.341721 7.230281 5.452401 2.481303 7.462151 8.908068 7.917952 7.579274 7.950836 8.975052 4.487749 7.176649 0.000000 4.800887 5.601727 6.392631 9.360700 4.543402 4.571052 8.739912 7.827436 8.916841 5.468016 4.006362 3.464230 3.437845 6.161524 10.735011 9.389548 2.171146 2.178300 5.746176 1.093891 9.753367 8.562867 8.086836 8.238890 9.768619 8.067501 6.273544 7.248400 10.855651 11.490019 11.114932 8.419321 9.820853 10.131378 2.542499 2.524467 6.620983 0.000000 0.5416319 0.2090343 0.1682594 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= 232 232 232 232 232 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 12246 NPrTT= 62602 LenC2= 10815 LenP2D= 34522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -911.967938125117 -912.055620277121 -0.087682152004 -911.897506766327 0.158113510794 -910.153568909114 1.743937857213 -910.153599654471 -0.000030745357 -907.937775732218 2.215823922253 -911.289696236195 -3.351920503977 -905.612778007241 5.676918228954 -912.142665510792 -6.529887503551 -912.299480092956 -0.156814582164 -912.354601346179 -0.055121253223 -912.374120700682 -0.019519354502 -912.420773472060 -0.046652771378 -912.426939605837 -0.006166133777 -912.427274591195 -0.000334985358 -912.427296736363 -0.000022145168 -912.427307340209 -0.000010603845 -912.427308533410 -0.000001193202 -912.427308804836 -0.000000271426 -912.427308814570 -0.000000009734 -912.427308816654 -0.000000002084 -912.427308816761 -0.000000000107 -912.427308816809 -0.000000000047 -912.427308816810 -0.000000000001 -912.427308817 24 9.096506518913e+02 -5.283743319199e+03 1.883240685022e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.26014875e-01 7.61035920e-02 5.25467062e-02 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 8 8 7 7 7 7 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 0.004373625 -0.011998465 -0.046801451 0.028458698 -0.013115910 0.050678778 -0.039644614 -0.012842850 0.009004954 -0.000318763 0.002402513 0.008039903 -0.010433479 0.035739952 0.002911114 -0.000926410 0.007066334 -0.013996579 0.002850744 -0.005086875 -0.006055217 0.016838550 0.008843367 -0.005152564 -0.010524038 0.003921698 -0.009231929 0.063000251 0.013179633 -0.007506799 0.021872819 -0.018334591 -0.000465656 0.002263051 -0.003867236 0.000285538 -0.040115933 -0.006787406 0.006244112 0.001621787 0.011152905 -0.006002523 -0.000911489 0.013719660 0.003075704 -0.004918040 0.004829658 0.008745882 -0.033053795 -0.019049016 0.004831962 0.014237661 -0.015607700 -0.003405554 -0.031560906 0.009179353 0.003607059 -0.017748038 0.016152801 0.003930938 0.004518576 0.005411067 -0.001381052 -0.002945367 -0.003593649 -0.004816223 -0.006253217 0.003246930 -0.002580172 0.007232997 0.007513752 0.005075684 0.008599086 -0.007411745 -0.006883909 -0.004486268 -0.004150710 0.006083656 0.007704457 -0.008007514 0.000845311 0.006618978 -0.001072586 -0.000649943 -0.001260759 0.002238893 -0.005941183 0.009864592 -0.010282655 -0.003317718 0.001506608 0.002253795 0.005393917 -0.005462527 -0.002686075 -0.000325060 0.003713943 0.003630028 0.003773635 0.007760716 -0.012227690 0.000664164 -0.001319654 0.005866857 0.000500361 0.003679280 -0.005062297 -0.000992710 -0.000499633 0.007895477 0.001156290 -0.004333490 -0.003059702 0.000657282 0.063000251 0.014016426 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -912.466527086091 -912.466540340799 -0.000013254708 -912.466539707407 0.000000633392 -912.466540310660 -0.000000603253 -912.466540426897 -0.000000116238 -912.466540428731 -0.000000001833 -912.466540431367 -0.000000002637 -912.466540431469 -0.000000000102 -912.466540431506 -0.000000000037 -912.466540432 9 9.081203333884e+02 -5.206892437003e+03 1.845918983905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907015. IVT= 188546 IEndB= 188546 NGot= 402653184 MDV= 11402078 LenX= 11402078 LenY= 11345941 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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-0.00312 0.04218 0.06387 -0.03482 -0.03604 -0.00199 0.02741 -0.02285 -0.00347 0.02897 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13277 0.85881 0.99246 0.93368 1.31885 0.97016 0.99338 0.42722 0.25014 0.30592 1.13272 0.85888 0.98152 0.95072 0.96978 1.26865 1.06098 0.24012 0.43249 0.36034 1.15912 0.83109 0.81893 0.75713 0.96221 1.01508 1.13756 0.10624 0.18507 0.41973 1.15938 0.83098 0.83067 0.72588 1.07494 1.02839 0.90928 0.25801 0.20431 0.07737 1.15979 0.83025 0.88844 0.76908 1.09810 0.94169 0.87771 0.21637 -0.02676 0.29342 1.15967 0.83050 0.89042 0.66804 0.97486 0.97356 0.95338 0.15641 0.17308 0.22589 1.17428 0.81416 0.72174 0.65215 0.88126 0.88895 0.89259 0.14650 0.14831 0.16356 1.17430 0.81426 0.73161 0.64167 0.81518 0.87789 0.94371 0.05711 0.13888 0.15343 1.17435 0.81421 0.72958 0.63489 0.92202 0.87948 0.82266 0.20630 0.12234 0.05075 1.17440 0.81399 0.76701 0.30477 0.85510 0.93257 0.77779 -0.05802 -0.07771 0.15161 1.17428 0.81382 0.74227 0.50877 0.90312 0.88324 0.82921 -0.08960 -0.12835 0.20464 1.17440 0.81382 0.76362 0.42724 0.91272 0.87648 0.78291 0.00733 0.05911 0.21545 1.17437 0.81383 0.76059 0.40751 0.83225 0.88149 0.85575 -0.05693 -0.15468 0.20762 1.17428 0.81409 0.74604 0.53188 0.92915 0.90428 0.81393 0.08008 0.03590 0.27020 1.17430 0.81435 0.73367 0.68808 0.83482 0.89428 0.94588 0.13358 0.17528 0.22718 1.17430 0.81433 0.73453 0.68498 0.94443 0.88315 0.84433 0.22673 0.17289 0.13168 1.17445 0.81395 0.76311 0.55613 0.92707 0.93605 0.72906 0.16865 0.03648 0.20726 1.17439 0.81400 0.75667 0.57850 0.89666 0.96179 0.75195 0.04860 0.16706 0.21810 1.17443 0.81407 0.76781 0.51382 0.87765 0.95461 0.75046 0.17238 0.14858 0.21712 1.17438 0.81414 0.75425 0.53914 0.92523 0.92606 0.76734 0.09333 -0.00396 0.22785 0.51392 0.27634 0.51074 0.26500 0.51451 0.26711 0.50801 0.24536 0.51130 0.29151 0.51614 0.25244 0.48249 0.18364 0.51568 0.23702 0.51557 0.26098 0.50830 0.29983 0.51309 0.26117 0.51252 0.24510 0.51318 0.26790 0.50915 0.30176 0.51030 0.21563 0.50851 0.21697 0.51696 0.24497 0.51364 0.24128 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 O O N N N N 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 -0.183388 -0.256205 -0.392150 -0.099209 -0.048079 -0.005816 -0.483506 -0.348034 -0.356569 0.358501 0.158593 -0.033076 0.278202 -0.299839 -0.621407 -0.611358 -0.312208 -0.367739 -0.390918 -0.217758 0.209737 0.224261 0.218379 0.246622 0.197190 0.231425 0.333866 0.247295 0.223441 0.191872 0.225738 0.242374 0.218924 0.189091 0.274074 0.274519 0.238073 0.245081 0.00000 7.68040193e-01 4.52876867e-01 -1.27003350e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9522 1.1511 -0.3228 2.2891 -102.0724 -123.0695 -120.9339 12.9182 -3.1438 -5.7091 13.2862 -7.7109 -5.5753 12.9182 -3.1438 -5.7091 -43.8649 53.5299 -5.2965 -14.3144 -41.0837 8.7991 -0.0581 5.4021 5.8948 6.6352 -5731.7934 -2036.2652 -603.6303 128.4703 -16.5840 -21.4310 -60.1735 37.0670 -4.0530 -1369.3132 -1130.5892 -466.3375 -30.2344 -7.8385 -26.0453 0 -912.4665404 6.951E-9 8.02E-6 9.8779659,-5.7328615,-4.1451043,9.6043517,-2.3373097,-4.2445456 C01 [X(C14H18N4O2)] 0.7680402 0.4528769 -0.1270033 @ 0.000004873 0.000025546 0.000012661 -0.000002569 0.000002542 -0.000004108 -0.000026450 -0.000012128 -0.000000141 0.000011093 -0.000010730 -0.000000832 -0.000004991 0.000009559 0.000000976 0.000006714 -0.000044167 -0.000014317 -0.000001447 0.000006062 -0.000000121 0.000023206 0.000013003 -0.000002593 0.000000199 0.000002477 0.000016334 0.000007934 -0.000000170 0.000003042 -0.000012449 0.000002651 0.000000636 0.000004014 -0.000011918 -0.000001416 0.000000033 0.000028584 -0.000006045 0.000003964 -0.000005099 0.000000518 -0.000012928 -0.000004653 0.000002826 -0.000005079 0.000007159 -0.000007682 0.000001119 0.000004677 -0.000002108 0.000000210 -0.000006244 0.000001964 -0.000001316 0.000000604 -0.000004706 -0.000001334 -0.000001014 -0.000005268 0.000004845 -0.000000454 -0.000000874 0.000000399 -0.000000903 0.000001589 -0.000002927 -0.000000740 0.000002049 -0.000003589 -0.000001718 0.000002014 0.000001171 0.000002601 -0.000002191 -0.000003193 -0.000001464 -0.000003673 0.000005603 -0.000001779 0.000000921 0.000001864 0.000002322 0.000003210 0.000000085 0.000001339 0.000000614 0.000002818 -0.000001197 0.000001590 0.000001862 -0.000000611 0.000003803 -0.000000187 -0.000001110 0.000001915 -0.000002123 -0.000002035 0.000004701 0.000001592 -0.000002689 0.000002990 -0.000001052 -0.000000995 -0.000001178 -0.000001396 0.000000546 -0.000005823 0.000000459 0.000001337 0.000000538 -0.000001028 0.000000807 -0.000001814 256.17539999999985 AuxInfo=1/0/N:15,16,20,7,17,18,14,8,19,9,12,10,13,11,3,5,4,6,1,2/E:(1,2)(19,20)/CRV:3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:38O1O1NNN2NCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s3s7;s4s7;s3;s10;s5s11;s6s11;s10;s4;s4;s12;s13;s5s14;s17s18;s7;s7;s8;s8;s9;s9;s3;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000133297 EM64L-G09RevD.01 8-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H18N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.17539999999985 0 1 AuxInfo=1/0/N:15,16,20,7,17,18,14,8,19,9,12,10,13,11,3,5,4,6,1,2/E:(1,2)(19,20)/CRV:3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:38O1O1NNN2NCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s3s7;s4s7;s3;s10;s5s11;s6s11;s10;s4;s4;s12;s13;s5s14;s17s18;s7;s7;s8;s8;s9;s9;s3;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20422.inp" -scrdir="/scratch/" chk=000133297-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 000133297 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 16 16 14 14 14 14 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 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 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| 0.000180 0.000040 0.084859 0.027480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.085196e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1540.3865882159 236 552 236 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 38 38 38 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 0 256.17539999999985 AuxInfo=1/0/N:15,16,20,7,17,18,14,8,19,9,12,10,13,11,3,5,4,6,1,2/E:(1,2)(19,20)/CRV:3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:38O1O1NNN2NCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s3s7;s4s7;s3;s10;s5s11;s6s11;s10;s4;s4;s12;s13;s5s14;s17s18;s7;s7;s8;s8;s9;s9;s3;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.278520 0.000000 4.069447 2.701795 0.000000 6.228284 4.194339 3.628911 0.000000 6.099000 5.477059 4.284376 7.326109 0.000000 1.289723 1.308557 3.058634 5.366823 5.096726 0.000000 5.420433 4.043155 2.482032 2.527141 6.628848 4.750694 0.000000 5.337007 3.864774 1.473900 3.021616 5.194851 4.422877 1.541490 0.000000 5.291069 3.602598 3.084446 1.481094 7.246832 4.628620 1.549714 2.589948 0.000000 4.333705 3.191334 1.376185 4.691829 2.911681 3.212836 3.796888 2.507532 4.384350 0.000000 3.663398 3.038027 2.506297 5.728647 2.525272 2.592856 4.975137 3.873990 5.356905 1.470337 0.000000 4.806126 4.407226 3.781457 6.957413 1.388603 3.858825 6.253952 4.991544 6.719052 2.490514 1.460908 0.000000 2.384783 2.400930 3.125849 6.052096 3.769552 1.480717 5.350235 4.599314 5.492793 2.625701 1.445674 2.451765 0.000000 5.731677 4.557350 2.420653 5.245871 2.440901 4.618146 4.405418 2.888366 5.182040 1.423139 2.465526 2.762753 3.852111 0.000000 7.616822 5.648862 4.743280 1.475962 8.335227 6.785862 3.135613 3.761619 2.470831 5.791878 6.976023 8.134783 7.424958 6.096323 0.000000 6.286729 4.159492 4.452785 1.478141 7.839630 5.453627 3.818762 4.232832 2.462588 5.366455 6.130657 7.342109 6.245792 6.052694 2.449661 0.000000 4.980673 5.059294 5.007493 8.138854 2.373107 4.272523 7.478351 6.315203 7.846248 3.819366 2.515356 1.433128 2.805618 4.192946 9.392865 8.375281 0.000000 2.756684 3.488364 4.523510 7.386406 4.216396 2.396187 6.729179 5.994539 6.827939 3.897313 2.507791 2.835184 1.407238 4.958475 8.786158 7.452290 2.422536 0.000000 6.432209 5.485547 3.716637 6.548927 1.350284 5.347024 5.813206 4.298102 6.555354 2.470319 2.822686 2.327920 4.254415 1.411030 7.397545 7.237500 3.603733 5.044876 0.000000 4.159410 4.712228 5.315500 8.338472 3.675945 3.727008 7.690396 6.742837 7.906583 4.374597 2.912535 2.469227 2.449599 5.103292 9.691838 8.440572 1.394642 1.415758 4.789792 0.000000 6.500534 5.138245 3.414976 2.852047 7.332570 5.852066 1.106357 2.155499 2.190078 4.629780 5.914458 7.110569 6.399211 4.984924 2.903299 4.277634 8.392764 7.783286 6.379095 8.692258 0.000000 4.956007 4.035168 2.714447 3.459638 6.848412 4.516619 1.107794 2.183397 2.172233 4.026884 5.029995 6.347684 5.214843 4.795895 4.116863 4.597550 7.471123 6.521314 6.156800 7.554552 1.774277 0.000000 5.903199 4.726745 2.113488 4.010814 5.134319 5.064464 2.178846 1.107937 3.533978 2.795172 4.185392 5.117463 5.052192 2.812441 4.516773 5.297626 6.465697 6.388733 4.132012 7.009675 2.432330 2.540813 0.000000 6.056187 4.285967 2.132897 2.635750 5.272920 5.014446 2.167177 1.110433 2.793870 2.850985 4.249943 5.235679 5.107991 2.913978 3.234372 3.826738 6.606417 6.494492 4.262073 7.148428 2.512072 3.089654 1.799503 0.000000 5.782943 4.337928 4.083339 2.165642 8.313587 5.326431 2.178822 3.534292 1.120829 5.423542 6.345072 7.740920 6.346670 6.244677 2.699510 2.909278 8.823183 7.631840 7.629714 8.789723 2.490519 2.482689 4.343711 3.800362 0.000000 4.302706 2.590462 2.826597 2.099660 6.892968 3.668106 2.189176 2.898285 1.106478 4.056473 4.767406 6.184471 4.674173 5.093580 3.389272 2.526236 7.184557 5.944699 6.393647 7.099576 3.100994 2.481342 3.908042 3.225914 1.778222 0.000000 3.334974 1.765722 1.027099 3.397994 4.881471 2.349041 2.573025 2.132698 2.706796 2.057163 2.709358 4.134409 2.852090 3.309181 4.694831 3.975973 5.184896 4.236605 4.509747 5.240856 3.647424 2.688883 2.961979 2.726892 3.643679 2.118013 0.000000 6.448464 5.108545 2.661001 4.907242 3.401439 5.349783 4.048496 2.520726 4.952194 2.182455 3.467166 3.852495 4.782352 1.091452 5.524696 5.891334 5.280993 5.970373 2.160634 6.185316 4.410441 4.582997 2.271507 2.347762 5.980973 5.099462 3.633694 0.000000 7.842130 5.998417 4.606395 2.131694 8.150281 7.011364 2.801472 3.372339 2.724289 5.645605 6.957671 8.065674 7.539827 5.789486 1.104121 3.407565 9.391334 8.936627 7.105844 9.784683 2.245451 3.793937 3.899327 2.889165 2.989215 3.766456 4.762495 5.079319 0.000000 8.025673 6.173723 5.540824 2.174318 9.336609 7.329421 3.652566 4.591832 2.813377 6.690917 7.821009 9.052364 8.129525 7.102482 1.120310 2.803702 10.269755 9.468813 8.433585 10.467253 3.338114 4.461013 5.326107 4.229925 2.576116 3.723594 5.367306 6.555037 1.798134 0.000000 8.322695 6.222082 5.342604 2.118741 8.533092 7.397286 4.074417 4.412483 3.416716 6.218958 7.388481 8.436439 7.927376 6.372339 1.104657 2.662284 9.699046 9.262986 7.571469 10.078577 3.853016 5.112563 5.150078 3.654228 3.739976 4.204634 5.346919 5.768453 1.782659 1.800079 0.000000 5.404631 3.248331 4.057109 2.121178 7.251328 4.554548 3.982944 4.214036 2.680219 4.855569 5.398975 6.617641 5.367313 5.707874 3.400409 1.104126 7.541251 6.498265 6.816928 7.508590 4.680865 4.621140 5.320302 3.941357 3.278367 2.275357 3.426421 5.747090 4.232624 3.818461 3.657374 0.000000 7.133962 4.919925 5.071764 2.121238 8.030169 6.203422 4.605461 4.798411 3.410439 5.808056 6.585980 7.661812 6.833831 6.306102 2.678337 1.105091 8.708309 8.010050 7.390632 8.879203 4.951256 5.494539 5.820055 4.162190 3.899160 3.554313 4.722662 6.091245 3.663529 3.139230 2.412725 1.788476 0.000000 6.667176 4.720009 5.287517 2.180892 8.863831 6.007684 4.326954 5.037187 2.825932 6.304537 7.016688 8.289058 6.976055 7.072352 2.795726 1.119512 9.267818 8.136142 8.289288 9.218051 4.703451 4.973424 6.079943 4.750398 2.838187 2.898758 4.707353 6.905585 3.826622 2.688002 3.096219 1.800189 1.798004 0.000000 6.055033 6.122725 5.913382 9.026640 2.505191 5.365536 8.387754 7.138301 8.810057 4.640902 3.476395 2.151076 3.898241 4.740669 10.230468 9.275565 1.093818 3.433188 3.852395 2.184216 9.252428 8.417891 7.203573 7.359566 9.813925 8.195067 6.180072 5.792309 10.193419 11.151419 10.473508 8.466326 9.531868 10.206717 0.000000 2.403040 3.669292 5.186759 7.798706 5.309357 2.522793 7.181641 6.646387 7.147306 4.774406 3.479220 3.927979 2.155467 5.939369 9.233694 7.750063 3.421375 1.093097 6.115996 2.189625 8.264782 6.878354 7.103133 7.201042 7.838101 6.177387 4.725823 6.911382 9.454377 9.817835 9.760107 6.751300 8.376461 8.311262 4.355312 0.000000 7.521210 6.518302 4.592911 7.149875 2.079894 6.433912 6.459386 4.920016 7.272483 3.458167 3.919076 3.311667 5.349082 2.174343 7.837079 7.898913 4.452036 6.096303 1.096574 5.727600 6.881690 6.874238 4.617772 4.749390 8.341722 7.230281 5.452401 2.481303 7.462151 8.908068 7.917952 7.579274 7.950837 8.975052 4.487749 7.176648 0.000000 4.800887 5.601726 6.392631 9.360700 4.543401 4.571052 8.739912 7.827436 8.916841 5.468016 4.006362 3.464229 3.437845 6.161524 10.735011 9.389548 2.171146 2.178300 5.746176 1.093891 9.753367 8.562867 8.086836 8.238890 9.768619 8.067501 6.273544 7.248400 10.855652 11.490019 11.114932 8.419320 9.820853 10.131378 2.542499 2.524467 6.620983 0.000000 C14H18N4O2 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 0 256.17539999999985 AuxInfo=1/0/N:15,16,20,7,17,18,14,8,19,9,12,10,13,11,3,5,4,6,1,2/E:(1,2)(19,20)/CRV:3.3,5.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,16.2,19.1,20.1/rA:38O1O1NNN2NCCCC3C3C3C3C3CCC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;s1s2;;s3s7;s4s7;s3;s10;s5s11;s6s11;s10;s4;s4;s12;s13;s5s14;s17s18;s7;s7;s8;s8;s9;s9;s3;s14;s15;s15;s15;s16;s16;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5416319 0.2090343 0.1682594 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= 12246 NPrTT= 62602 LenC2= 10815 LenP2D= 34522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.98D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 230 230 230 230 230 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -912.005640323842 -912.069720159765 -0.064079835923 -911.992696524721 0.077023635044 -910.118021303406 1.874675221316 -910.118285949798 -0.000264646392 -907.916041552631 2.202244397166 -911.142070718111 -3.226029165480 -900.778640237021 10.363430481091 -911.756020972122 -10.977380735102 -911.717910693621 0.038110278501 -912.264712110350 -0.546801416729 -912.424410736197 -0.159698625846 -912.454703385842 -0.030292649645 -912.464494475821 -0.009791089979 -912.465873154972 -0.001378679151 -912.466498381443 -0.000625226472 -912.466512950762 -0.000014569319 -912.466518707781 -0.000005757019 -912.466519082946 -0.000000375165 -912.466519145572 -0.000000062626 -912.466519160549 -0.000000014976 -912.466519161734 -0.000000001186 -912.466519162214 -0.000000000480 -912.466519162225 -0.000000000010 -912.466519162239 -0.000000000014 -912.466519162 25 9.081204563608e+02 -5.206892650282e+03 1.845919086543e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907407. IVT= 188938 IEndB= 188938 NGot= 402653184 MDV= 11401686 LenX= 11401686 LenY= 11345549 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= 27966 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397729721. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 1.27D+03 2.41D+01. AX will form 114 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 7.16D+02 7.94D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.23D+00 1.63D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 114 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.61D-03 3.24D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 76 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.56D-07 4.50D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 12 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.16D-11 4.70D-07. 3 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 3.31D-15 4.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 547 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 209.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 273.304 0.131 235.671 -18.842 9.335 120.844 564.863 -46.918 612.981 -50.266 70.290 223.060 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4339.200S Sat Jul 8 22:21:38 2017 -18.81009 -18.80710 -14.21616 -14.02214 -13.99378 -13.99173 -9.98424 -9.97627 -9.95816 -9.95306 -9.94040 -9.93987 -9.93589 -9.93183 -9.92885 -9.92250 -9.91334 -9.91298 -9.90852 -9.90648 -1.11405 -0.95846 -0.88025 -0.86091 -0.83662 -0.80916 -0.74688 -0.72916 -0.70186 -0.69474 -0.64483 -0.63847 -0.63334 -0.59670 -0.58781 -0.56498 -0.53392 -0.51894 -0.51210 -0.49528 -0.47707 -0.47077 -0.46015 -0.44878 -0.44413 -0.42841 -0.42542 -0.41419 -0.41201 -0.40804 -0.39242 -0.38796 -0.37901 -0.37418 -0.36777 -0.34917 -0.34713 -0.34246 -0.32777 -0.32449 -0.32350 -0.31669 -0.30989 -0.30232 -0.29566 -0.27633 -0.26714 -0.25557 -0.24688 -0.23918 -0.20901 -0.19038 -0.16316 -0.14615 -0.08216 -0.06373 -0.02480 0.02884 0.04307 0.06815 0.07703 0.08644 0.09902 0.10292 0.10664 0.11030 0.11308 0.11627 0.12360 0.12830 0.13122 0.13978 0.14550 0.15034 0.15361 0.15661 0.16710 0.16979 0.17535 0.17648 0.18767 0.19041 0.19610 0.20097 0.20425 0.20702 0.21410 0.22147 0.22896 0.23519 0.23935 0.24215 0.24845 0.25429 0.27023 0.27696 0.28081 0.28843 0.29448 0.30202 0.30566 0.31499 0.31781 0.32869 0.33404 0.33483 0.34108 0.34967 0.35303 0.35674 0.35829 0.36121 0.36265 0.36749 0.37016 0.38037 0.38707 0.39345 0.39787 0.40561 0.41223 0.41849 0.43371 0.44179 0.45048 0.45224 0.46452 0.47464 0.48338 0.50585 0.51208 0.53718 0.54284 0.55287 0.57232 0.58104 0.58560 0.60112 0.62197 0.62656 0.62885 0.64468 0.64626 0.66031 0.67031 0.67125 0.70920 0.72267 0.72851 0.75335 0.78079 0.79768 0.80956 0.82820 0.84654 0.85168 0.86861 0.88812 0.90539 0.92030 0.92790 0.93555 0.94102 0.95637 0.96457 0.96758 0.98644 0.99165 1.02422 1.03916 1.05346 1.07802 1.09867 1.10855 1.12102 1.12370 1.13463 1.14281 1.15663 1.16306 1.18854 1.21294 1.22887 1.23857 1.26088 1.27521 1.33293 1.36384 1.39279 1.41194 1.45236 1.49156 1.49507 1.53589 1.56486 1.74839 22.25234 22.48067 22.50465 22.53786 22.54553 22.58594 22.59426 22.61249 22.61554 22.64408 22.65932 22.68110 22.71449 22.75282 31.32361 31.52051 31.55015 31.55858 41.44772 41.53721 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 O O N N N N 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 -0.183392 -0.256205 -0.392096 -0.099251 -0.048108 -0.005811 -0.483497 -0.347921 -0.356679 0.358507 0.158468 -0.032970 0.278144 -0.299820 -0.621410 -0.611275 -0.312220 -0.367705 -0.390905 -0.217750 0.209732 0.224244 0.218365 0.246592 0.197203 0.231459 0.333854 0.247298 0.223445 0.191873 0.225737 0.242356 0.218916 0.189080 0.274079 0.274514 0.238066 0.245082 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 N N N N C C C C C C C C C C C C C C -0.183392 -0.256205 -0.058241 -0.099251 -0.048108 -0.005811 -0.049521 0.117035 0.071983 0.358507 0.158468 -0.032970 0.278144 -0.052522 0.019645 0.039078 -0.038141 -0.093191 -0.152839 0.027332 0.00000 7.90898579e-01 4.09924813e-01 -1.31778461e-01 2.73304061e+02 1.31087786e-01 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