Gaussian 09 GINC-KIMIK2065 CBGUSER 000031186 EM64L-G09RevD.01 1-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 284.1821999999998 0 1 AuxInfo=1/0/N:20,14,18,22,17,13,19,16,21,11,9,8,12,10,15,7,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s8;s9;s5s12;s10;s11;s12;s13s15;s14s18;s6s16;s17s21;s13;s14;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26780.inp" -scrdir="/scratch/" chk=000031186.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 000031186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 5 5 6 6 15 21 8 9 12 10 13 11 14 11 16 17 15 18 19 23 20 24 19 21 25 22 26 20 27 28 29 22 30 1.2534 1.2534 1.2543 1.2543 1.4228 1.421 1.388 1.3881 1.3932 1.4564 1.3824 1.4565 1.3824 1.4248 1.3818 1.3818 1.4086 1.4085 1.4064 1.085 1.4065 1.0848 1.4118 1.398 1.0851 1.3979 1.0843 1.4118 1.0803 1.0883 1.0876 1.4085 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 7 7 15 8 8 19 9 9 20 5 5 12 10 10 21 11 11 22 12 12 20 13 13 15 14 14 18 6 6 16 17 17 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 15 15 4 21 21 9 12 12 10 13 13 11 14 14 11 16 16 10 17 17 15 18 18 19 23 23 20 24 24 12 19 19 21 25 25 22 26 26 20 27 27 15 28 28 18 29 29 16 22 22 21 30 30 122.2603 118.8646 118.8751 122.1093 118.9459 118.9448 110.341 124.8315 124.8275 107.7868 119.1349 133.0784 107.7772 119.1494 133.0733 107.0458 131.7965 121.1577 107.0492 131.7969 121.1539 115.8353 115.8301 128.3346 118.3919 121.4906 120.1175 118.3763 121.5212 120.1026 121.1368 118.6188 120.2443 117.696 119.7649 122.5391 117.7007 121.7596 120.5397 120.2542 125.7562 113.9897 121.562 116.961 121.477 121.5625 119.1638 119.2737 119.4737 119.3809 121.1454 121.1463 117.4 121.4537 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 7 7 18 18 7 7 15 15 8 8 23 23 9 9 24 24 5 5 12 12 10 10 25 25 11 11 26 26 12 12 27 27 6 6 16 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 15 15 15 15 21 21 21 21 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 22 12 19 12 19 16 22 16 22 10 13 10 13 11 14 11 14 15 18 15 18 11 16 11 16 19 23 19 23 10 17 10 17 20 24 20 24 9 17 9 17 21 25 21 25 22 26 22 26 5 19 5 19 20 27 20 27 15 28 15 28 18 29 18 29 13 28 13 28 6 22 6 22 21 30 21 30 14 29 14 29 17 30 17 30 -179.9899 -0.004 -0.0131 179.9728 -179.9637 -0.0003 0.0161 179.9794 0.0101 -179.9829 179.9919 -0.0011 -0.0034 179.9967 -179.9852 0.0149 0.0059 -179.9891 179.9851 -0.0099 -0.0129 -179.9975 179.9788 -0.0059 -0.0042 179.9978 -179.9951 0.0069 -0.0048 -179.9912 179.9951 0.0087 -0.0093 -179.9983 179.9909 0.0018 0.0107 179.9988 179.9973 -0.0146 179.9923 -0.0122 0.0094 -179.995 179.9941 -0.0043 0.0093 -179.9891 179.9803 -0.0053 -0.0255 179.9889 -0.0001 179.9915 -179.9943 -0.0027 0.0046 -179.9977 -179.9973 0.0004 -0.0001 -179.9953 179.9891 -0.0061 -179.9857 0.0167 0.0003 -179.9973 179.9627 0.0 -0.0327 -179.9954 0.0001 180.0 179.9986 -0.0016 0.0049 -179.9999 -179.9877 0.0075 -179.9676 0.0325 -0.0049 179.9952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 180 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9433 LenP2D= 31356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.91D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01391 0.01401 0.01414 0.01715 0.01718 0.01802 0.01874 0.01883 0.01949 0.01952 0.01961 0.01972 0.01974 0.01976 0.01995 0.02038 0.02043 0.02075 0.02101 0.02120 0.02164 0.02179 0.02225 0.02232 0.02238 0.02261 0.09467 0.10678 0.15485 0.16000 0.16000 0.16000 0.16002 0.16004 0.16016 0.21638 0.22136 0.22428 0.22683 0.23587 0.24203 0.24475 0.24795 0.24957 0.24995 0.25000 0.25000 0.25031 0.25109 0.26504 0.33135 0.34908 0.34948 0.35049 0.35086 0.35365 0.35402 0.35450 0.35513 0.35723 0.36876 0.37615 0.38572 0.39215 0.41370 0.41885 0.42376 0.42888 0.43062 0.43632 0.43717 0.45253 0.45463 0.45721 0.46109 0.47511 0.47786 0.48035 0.49655 0.60032 0.71861 0.81563 0.81679 0.82039 RFO step: Lambda=-2.30500767D-07. 1 2 0.00013926 0.00000003 0.00000004 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 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 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 2.44285 2.44412 2.44124 2.44316 2.80575 2.79991 2.71153 2.70910 2.68952 2.79506 2.64331 2.79540 2.64048 2.73142 2.64829 2.66027 2.73596 2.72482 2.69382 2.06767 2.70862 2.06922 2.66250 2.67714 2.06518 2.66998 2.06782 2.65596 2.05963 2.06616 2.06977 2.67375 2.06534 2.14719 2.06557 2.07043 2.16375 2.06142 2.05802 1.93092 2.18511 2.16715 1.86231 2.07325 2.34763 1.86221 2.07580 2.34518 1.88420 2.28857 2.11041 1.88514 2.29697 2.10107 1.98701 2.02050 2.27567 2.06406 2.13444 2.08468 2.06028 2.13125 2.09166 2.13552 2.02419 2.12347 2.04701 2.15263 2.08355 2.07962 2.11344 2.09013 2.09497 2.08907 2.09915 2.13346 2.09816 2.05156 2.14768 2.07019 2.06532 2.06758 2.07152 2.14409 2.08417 2.12489 2.07412 3.14151 -0.00009 -0.00017 3.14142 3.14155 -0.00004 0.00007 -3.14151 0.00000 -3.14158 3.14158 0.00000 -0.00001 3.14158 3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 -3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14157 0.00001 0.00002 -3.14159 -3.14157 0.00001 0.00001 3.14159 -3.14159 0.00000 -0.00002 3.14158 3.14158 0.00000 -3.14158 0.00001 0.00000 3.14159 -3.14158 0.00000 0.00000 3.14158 -3.14159 0.00001 -0.00001 3.14159 0.00001 -3.14157 -3.14157 0.00003 0.00000 3.14158 -3.14159 -0.00001 0.00000 3.14158 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 -0.00012 0.00002 -0.00010 -0.00011 0.00004 0.00013 -0.00001 0.00006 0.00002 0.00002 0.00005 0.00004 0.00000 0.00002 0.00004 0.00005 -0.00003 0.00004 -0.00001 0.00001 0.00008 0.00001 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00014 -0.00007 -0.00007 0.00010 -0.00004 -0.00006 0.00002 -0.00003 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00003 -0.00001 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 0.00000 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 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 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 0.00000 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00002 0.00000 0.00002 -0.00001 0.00000 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0.00004 0.00010 0.00013 -0.00001 0.00003 0.00009 0.00011 -0.00007 0.00013 -0.00003 0.00003 0.00021 0.00003 0.00001 -0.00008 0.00006 0.00000 0.00002 -0.00010 0.00006 0.00004 0.00002 -0.00003 0.00004 0.00053 -0.00027 -0.00026 0.00038 -0.00016 -0.00021 0.00009 -0.00011 0.00002 -0.00001 0.00007 -0.00006 -0.00014 -0.00002 0.00016 -0.00001 0.00008 -0.00008 0.00007 -0.00013 0.00006 0.00006 -0.00001 -0.00005 -0.00004 -0.00002 0.00005 -0.00003 0.00015 -0.00012 0.00014 -0.00017 0.00003 -0.00004 0.00002 0.00002 -0.00002 -0.00005 0.00008 -0.00002 -0.00009 0.00011 -0.00002 0.00003 -0.00001 0.00006 -0.00012 0.00005 -0.00009 -0.00007 0.00015 -0.00007 0.00008 -0.00001 -0.00036 -0.00035 0.00037 0.00038 0.00033 0.00032 -0.00034 -0.00034 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 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0.00013 -0.00004 0.00003 0.00001 0.00005 -0.00014 0.00008 -0.00009 -0.00008 0.00017 -0.00008 0.00009 0.00000 -0.00032 -0.00031 0.00033 0.00034 0.00037 0.00037 -0.00038 -0.00038 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 2.44266 2.44415 2.44108 2.44298 2.80590 2.80032 2.71149 2.70924 2.68954 2.79509 2.64341 2.79551 2.64045 2.73143 2.64839 2.66037 2.73584 2.72495 2.69378 2.06770 2.70883 2.06925 2.66252 2.67705 2.06522 2.66997 2.06783 2.65585 2.05968 2.06619 2.06979 2.67373 2.06537 2.14772 2.06531 2.07015 2.16413 2.06126 2.05780 1.93100 2.18501 2.16717 1.86230 2.07332 2.34756 1.86208 2.07576 2.34534 1.88420 2.28866 2.11033 1.88520 2.29683 2.10115 1.98707 2.02051 2.27561 2.06403 2.13442 2.08474 2.06026 2.13140 2.09152 2.13562 2.02405 2.12352 2.04696 2.15266 2.08357 2.07959 2.11337 2.09023 2.09494 2.08897 2.09928 2.13342 2.09819 2.05157 2.14773 2.07006 2.06540 2.06749 2.07144 2.14426 2.08409 2.12498 2.07412 3.14119 -0.00040 0.00016 -3.14143 -3.14127 0.00032 -0.00030 3.14129 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14158 0.00000 -3.14158 -3.14158 0.00002 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00001 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 3.14158 0.00000 -0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000140 0.000028 0.000755 0.000139 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.096369e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 6 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 21 22 5 5 6 6 15 21 8 9 12 10 13 11 14 11 16 17 15 18 19 23 20 24 19 21 25 22 26 20 27 28 29 22 30 1.2927 1.2934 1.2918 1.2929 1.4847 1.4816 1.4349 1.4336 1.4232 1.4791 1.3988 1.4793 1.3973 1.4454 1.4014 1.4078 1.4478 1.4419 1.4255 1.0942 1.4333 1.095 1.4089 1.4167 1.0928 1.4129 1.0942 1.4055 1.0899 1.0934 1.0953 1.4149 1.0929 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 1 1 2 3 3 4 8 8 9 7 7 10 7 7 11 8 8 11 9 9 10 7 7 15 8 8 19 9 9 20 5 5 12 10 10 21 11 11 22 12 12 20 13 13 15 14 14 18 6 6 16 17 17 21 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 2 15 15 4 21 21 9 12 12 10 13 13 11 14 14 11 16 16 10 17 17 15 18 18 19 23 23 20 24 24 12 19 19 21 25 25 22 26 26 20 27 27 15 28 28 18 29 29 16 22 22 21 30 30 123.0248 118.3483 118.6269 123.9736 118.1108 117.9156 110.6337 125.1979 124.1684 106.7023 118.7884 134.5093 106.6966 118.9344 134.369 107.9568 131.1255 120.9177 108.0106 131.6069 120.3825 113.8474 115.7663 130.3864 118.262 122.2945 119.4435 118.0451 122.1116 119.8433 122.3563 115.9778 121.6659 117.2848 123.3367 119.3785 119.1535 121.0909 119.7556 120.033 119.6948 120.2723 122.2384 120.2157 117.5459 123.0529 118.6132 118.3339 118.4635 118.6892 122.8473 119.4143 121.7474 118.8383 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 2 2 3 3 4 4 9 9 12 12 8 8 12 12 8 8 9 9 7 7 13 13 7 7 10 10 7 7 14 14 7 7 11 11 8 8 16 16 8 8 11 11 9 9 10 10 7 7 18 18 7 7 15 15 8 8 23 23 9 9 24 24 5 5 12 12 10 10 25 25 11 11 26 26 12 12 27 27 6 6 16 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 15 15 15 15 21 21 21 21 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 14 14 14 14 11 11 11 11 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 22 22 22 12 19 12 19 16 22 16 22 10 13 10 13 11 14 11 14 15 18 15 18 11 16 11 16 19 23 19 23 10 17 10 17 20 24 20 24 9 17 9 17 21 25 21 25 22 26 22 26 5 19 5 19 20 27 20 27 15 28 15 28 18 29 18 29 13 28 13 28 6 22 6 22 21 30 21 30 14 29 14 29 17 30 17 179.9951 -0.005 -0.0097 -180.0098 -180.0025 -0.0023 0.0043 180.0045 -0.0002 -179.9995 -180.0005 0.0001 -0.0004 179.9995 -180.0001 -0.0002 -0.0004 -179.9998 179.9992 -0.0002 0.0007 180.0001 180.0 -0.0006 0.0002 -180.0 -179.9989 0.0008 0.0009 180.0004 180.001 0.0005 0.0003 -180.0 180.0002 -0.0001 -0.001 -180.0005 -180.0005 0.0 180.0008 0.0004 0.0001 -180.0003 180.0006 0.0002 -0.0001 -180.0005 -179.9997 0.0004 -0.0005 179.9996 0.0003 -179.9988 -179.9989 0.0019 -0.0002 179.9993 180.0 -0.0004 -0.0002 -180.0005 180.0002 -0.0002 -180.0 0.0004 -0.0001 -179.9996 -180.0 -0.0002 0.0004 -179.9998 0.0 179.9999 -179.9996 0.0003 -0.0002 180.0002 179.999 -0.0006 179.9999 0.0 0.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:20,14,18,22,17,13,19,16,21,11,9,8,12,10,15,7,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s8;s9;s5s12;s10;s11;s12;s13s15;s14s18;s6s16;s17s21;s13;s14;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.195261 0.000000 10.944485 11.004203 0.000000 9.718171 10.182269 2.195198 0.000000 1.253407 1.253404 10.314424 9.301776 0.000000 9.794473 9.984392 1.254270 1.254293 9.226066 0.000000 4.679394 4.143656 6.909886 6.372596 3.698590 5.969239 0.000000 4.923404 4.981547 6.089959 5.224942 4.224480 5.016446 1.388012 0.000000 5.987717 5.144572 6.361953 6.277301 4.921690 5.617200 1.388054 2.278748 0.000000 6.379776 6.322705 4.684714 4.097738 5.650802 3.682212 2.298417 1.456401 2.316974 0.000000 6.925521 6.403842 4.905430 4.935479 5.993244 4.189523 2.298417 2.316818 1.456530 1.424779 0.000000 3.591927 2.758509 8.296336 7.661053 2.465949 7.330768 1.393173 2.465052 2.465044 3.648619 3.648629 0.000000 4.114187 4.763009 6.881680 5.613473 3.740992 5.701163 2.388710 1.382385 3.572757 2.604278 3.683523 2.857497 0.000000 6.418977 5.112734 7.377934 7.537242 5.227511 6.771544 2.388947 3.572872 1.382411 3.683679 2.604371 2.857774 4.763132 0.000000 2.305873 2.305995 8.892342 7.922369 1.422769 7.810528 2.373895 2.802740 3.692314 4.228850 4.636368 1.408574 2.459633 4.257800 0.000000 7.378054 7.570767 3.568405 2.718499 6.791434 2.434828 3.657697 2.590962 3.635785 1.381813 2.444725 4.970233 3.321590 4.962939 5.377062 0.000000 8.305627 7.706167 4.119955 4.748841 7.356091 3.732150 3.657653 3.635553 2.591033 2.444629 1.381756 4.970215 4.962723 3.321616 6.012540 2.854559 0.000000 4.270802 2.674976 9.101596 8.730973 3.020024 8.252862 2.373793 3.692210 2.802548 4.636268 4.228758 1.408534 4.257472 2.459753 2.535595 6.012489 5.376974 0.000000 2.707774 3.574093 8.264959 7.015328 2.437561 7.097818 2.727027 2.395398 4.105500 3.817325 4.639292 2.445525 1.406413 5.021672 1.411808 4.697145 5.999114 3.789898 0.000000 5.674189 4.038572 8.692438 8.667666 4.426695 8.003387 2.727096 4.105514 2.395315 4.639361 3.817386 2.445632 5.021496 1.406518 3.790020 5.999253 4.697217 1.411834 4.878756 0.000000 8.686821 8.698658 2.306011 2.306017 8.018003 1.421007 4.618172 3.796358 4.197984 2.378941 2.768795 5.998810 4.688312 5.356288 6.595263 1.397963 2.444334 6.860592 6.037942 6.582509 0.000000 9.090577 8.757107 2.722163 3.577511 8.260127 2.442733 4.618138 4.197792 3.796455 2.768740 2.378918 5.998785 5.356155 4.688330 6.860648 2.444357 1.397924 6.595156 6.582394 6.037994 1.408476 0.000000 4.752721 5.708429 6.614120 5.064909 4.601766 5.378704 3.385192 2.157580 4.436259 2.947121 4.252038 3.942354 1.084995 5.708243 3.438170 3.201500 5.391741 5.342181 2.164851 6.070848 4.596354 5.514799 0.000000 7.496093 6.112525 7.317731 7.789805 6.295105 6.886043 3.385375 4.436422 2.157744 4.252434 2.947556 3.942415 5.708257 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2.424243 4.188711 3.874767 4.707575 2.494588 1.425506 5.108790 1.408935 4.771892 6.090152 3.876017 0.000000 5.857462 4.222563 8.852136 8.808579 4.577539 8.149511 2.764793 4.190274 2.426961 4.710771 3.877977 2.466385 5.107771 1.433340 3.858490 6.089239 4.788500 1.405475 4.946752 0.000000 8.806854 8.894665 2.380732 2.379159 8.161350 1.481648 4.681685 3.843771 4.249777 2.406488 2.793564 6.094198 4.765213 5.426100 6.678013 1.416681 2.441672 6.965136 6.126647 6.668199 0.000000 9.259400 8.996726 2.771436 3.651472 8.445802 2.491978 4.710168 4.282417 3.866705 2.827119 2.432268 6.119042 5.462997 4.777363 6.975751 2.486630 1.412892 6.719962 6.698289 6.148205 1.414890 0.000000 4.742310 5.794324 6.780561 5.158202 4.636161 5.510085 3.451857 2.188419 4.546788 3.023023 4.343968 4.023067 1.094166 5.825474 3.459786 3.289572 5.498723 5.455688 2.182359 6.171468 4.703855 5.646528 0.000000 7.696294 6.326918 7.472446 7.946583 6.473934 7.035878 3.450530 4.544370 2.185862 4.339170 3.016557 4.003642 5.824095 1.094986 5.438908 5.493381 3.294085 3.472964 6.171839 2.194426 5.603906 4.702557 6.731749 0.000000 7.415284 8.004422 3.965581 2.410710 7.037845 2.681925 4.299212 2.981597 4.566077 2.200365 3.488370 5.518844 3.282393 5.949586 5.628645 1.092844 3.969476 6.723399 4.706006 6.874375 2.172630 3.461720 2.839228 6.489719 0.000000 9.067169 8.276305 4.834699 5.784590 8.031497 4.664569 4.277454 4.548537 2.959901 3.475706 2.184052 5.484275 5.934568 3.256540 6.680618 3.971702 1.094242 5.620417 6.853018 4.688139 3.433678 2.174451 6.481668 2.809903 5.063530 0.000000 4.205734 2.193724 10.359120 9.900567 2.936811 9.474464 3.424746 4.711447 3.946962 5.754837 5.390624 2.196368 5.068573 3.475684 2.924085 7.141656 6.561865 1.089907 4.312952 2.169720 8.033191 7.809807 6.149876 4.358954 7.682372 6.670808 0.000000 2.298554 3.880267 9.168913 7.663652 2.590803 7.928767 3.857658 3.420251 5.281990 4.814525 5.753661 3.464248 2.190037 6.181611 2.146010 5.550482 7.118209 4.760958 1.093364 5.930328 6.947210 7.638094 2.513615 7.252260 5.304089 7.915775 5.027315 0.000000 6.555453 4.667012 9.696672 9.797797 5.262867 9.073992 3.860053 5.284783 3.413805 5.750396 4.805353 3.449795 6.187355 2.181221 4.763233 7.110098 5.549464 2.153183 5.944240 1.095275 7.594474 6.947976 7.257503 2.502786 7.931579 5.265162 2.474840 6.884135 0.000000 10.347008 10.029592 2.410946 3.959429 9.515792 2.675328 5.754388 5.375053 4.806166 3.919070 3.436491 7.149015 6.548335 5.558309 8.051498 3.458132 2.194492 7.660470 7.791158 6.971341 2.165218 1.092931 6.691731 5.303509 4.333861 2.531123 8.748298 8.727184 7.683588 0.000000 0.6839035 0.1480317 0.1216915 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11026 NPrTT= 58456 LenC2= 9375 LenP2D= 30991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.72D-05 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= 225 225 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1022.95075341707 -1023.12776644334 -0.177013026272 -1023.40778616187 -0.280019718526 -1023.41812908621 -0.010342924340 -1023.45182794806 -0.033698861855 -1023.45768019622 -0.005852248160 -1023.46404959574 -0.006369399516 -1023.46467101491 -0.000621419174 -1023.46468536576 -0.000014350843 -1023.46469639391 -0.000011028158 -1023.46465714724 0.000039246677 -1023.46465427031 0.000002876931 -1023.46465758785 -0.000003317547 -1023.46465748820 0.000000099656 -1023.46465769034 -0.000000202140 -1023.46465770215 -0.000000011813 -1023.46465770267 -0.000000000520 -1023.46465770288 -0.000000000211 -1023.46465770298 -0.000000000095 -1023.46465770297 0.000000000008 -1023.46465770 20 1.020616857515e+03 -5.646507234693e+03 1.973512391952e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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. 2.01459061e-01 -1.58135214e+00 -1.28442387e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 8 8 8 7 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 0.016334700 0.051532640 -0.000023837 0.032302672 -0.041119696 0.000010306 -0.040551676 -0.033568335 0.000002841 0.006450049 0.053118727 -0.000008974 -0.006614299 0.004598353 0.000030241 -0.000899541 -0.001402303 0.000011586 0.010876477 0.000843081 -0.000015322 -0.015585633 0.027040993 0.000004544 -0.011011298 -0.027530342 0.000009665 -0.000511196 -0.002143191 -0.000039248 0.009869432 -0.001282112 0.000033041 0.011851782 -0.007815161 0.000001387 -0.005564723 0.006860192 0.000004730 -0.010508133 -0.011660436 -0.000009413 -0.024914671 0.021225460 -0.000006137 0.006696420 0.014546186 -0.000001646 -0.005156798 -0.003675436 -0.000009927 0.004560973 -0.041249322 -0.000004854 0.008743192 0.004511939 -0.000009540 0.009403706 0.008595125 0.000001230 0.018460993 -0.019259192 0.000017857 -0.011416239 -0.010843304 -0.000011802 -0.002118297 0.006182212 -0.000001620 -0.003743719 -0.006474003 0.000002936 -0.006434251 0.005255888 0.000002606 -0.000774370 -0.006207102 -0.000002637 0.005548080 0.009160198 0.000004535 0.008109706 -0.000227105 0.000003484 0.003488778 -0.003435238 -0.000000471 -0.006892115 0.004421284 0.000004437 0.053118727 0.014433065 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1023.49112766706 -1023.49183439872 -0.000706731653 -1023.49176945426 0.000064944454 -1023.49184132330 -0.000071869034 -1023.49184548005 -0.000004156755 -1023.49184990142 -0.000004421365 -1023.49179337274 0.000056528676 -1023.49179322888 0.000000143860 -1023.49179328648 -0.000000057600 -1023.49179342616 -0.000000139679 -1023.49179373587 -0.000000309707 -1023.49179373899 -0.000000003127 -1023.49179373924 -0.000000000246 -1023.49179373938 -0.000000000137 -1023.49179373937 0.000000000002 -1023.49179373939 -0.000000000019 -1023.49179374 16 1.018895858619e+03 -5.580109790920e+03 1.941471790393e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 402653184 MDV= 11402094 LenX= 11402094 LenY= 11345957 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. (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 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 -18.809784 -18.809031 -18.808012 -18.807980 -14.222586 -14.219225 -9.998054 -9.990320 -9.968633 -9.963372 -9.962240 -9.959976 -9.958617 -9.957490 -9.956379 -9.954835 -9.954790 -9.953057 -9.952224 -9.946974 -9.946712 -9.943726 -1.119478 -1.117058 -0.962862 -0.961689 -0.867341 -0.832088 -0.803354 -0.787728 -0.751523 -0.727363 -0.717608 -0.715509 -0.661812 -0.653549 -0.614609 -0.602405 -0.580292 -0.557491 -0.547227 -0.509329 -0.502794 -0.500939 -0.492886 -0.479264 -0.476847 -0.467985 -0.456838 -0.453785 -0.446661 -0.441970 -0.430796 -0.421697 -0.414667 -0.413056 -0.398092 -0.393140 -0.372823 -0.366511 -0.353256 -0.340571 -0.339493 -0.335602 -0.316117 -0.287221 -0.278689 -0.275383 -0.268153 -0.266328 -0.265072 -0.247193 -0.247039 -0.246329 -0.239929 -0.162631 -0.146978 -0.112762 -0.091788 -0.076294 -0.042953 -0.017717 0.008015 0.041863 0.044624 0.069686 0.079555 0.080388 0.090167 0.100432 0.104876 0.109749 0.110877 0.126415 0.130303 0.137572 0.151600 0.156727 0.157912 0.164906 0.171135 0.184977 0.188916 0.192057 0.210486 0.214229 0.219958 0.224997 0.236348 0.245097 0.247341 0.249263 0.253711 0.261231 0.269785 0.278234 0.283042 0.289662 0.291962 0.298683 0.301888 0.314280 0.318504 0.319799 0.330248 0.335517 0.338291 0.341357 0.348028 0.350526 0.358008 0.362354 0.371761 0.372161 0.379823 0.381031 0.389451 0.395862 0.401157 0.406211 0.426209 0.430232 0.448186 0.453765 0.466108 0.472631 0.478166 0.496326 0.498599 0.520475 0.527803 0.529177 0.543257 0.550811 0.560887 0.561364 0.565966 0.569683 0.576046 0.584894 0.587786 0.608750 0.622108 0.633513 0.652395 0.663056 0.666791 0.671092 0.681537 0.693005 0.699501 0.726826 0.728422 0.732030 0.755346 0.764856 0.781246 0.813880 0.833075 0.848073 0.868204 0.892686 0.910351 0.921235 0.932010 0.935967 0.943538 0.963133 0.980531 0.996631 1.008867 1.038179 1.043925 1.081260 1.093845 1.120474 1.133194 1.157358 1.183346 1.191083 1.205780 1.221222 1.231566 1.294256 1.324309 1.364526 1.389730 1.393531 1.407084 1.441228 1.544627 1.548710 1.738787 1.763086 22.188683 22.412722 22.461032 22.512812 22.548491 22.559938 22.575852 22.614279 22.620919 22.659323 22.686281 22.696695 22.715562 22.726840 22.772791 22.794384 31.336521 31.339957 41.441370 41.442761 41.546833 41.555545 29.116583 29.116642 29.116518 29.117094 22.046937 22.046776 15.954283 15.954377 15.953254 15.951643 15.952389 15.951928 15.954062 15.954248 15.952920 15.954278 15.951509 15.954762 15.954131 15.949117 15.955594 15.954495 2.492828 2.494274 2.817000 2.817145 1.486665 1.579940 1.654993 1.588188 1.805275 1.691038 1.742415 1.753612 1.839886 1.909177 1.617188 1.730329 1.653295 1.656448 1.734589 1.583238 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13276 0.85882 0.99147 0.92951 1.31716 0.92432 1.04502 0.42037 0.21052 0.37149 1.13275 0.85884 0.98957 0.93312 1.19555 1.05367 1.04155 0.35980 0.26775 0.37746 1.13276 0.85882 0.99165 0.92965 1.02729 1.21774 1.04032 0.26659 0.36928 0.37125 1.13276 0.85882 0.99147 0.92961 1.37346 0.87081 1.04129 0.45293 0.18294 0.37257 1.15967 0.83046 0.89357 0.65243 0.99836 0.94309 0.96452 0.18193 0.04327 0.31270 1.15966 0.83046 0.89365 0.65135 0.99040 0.95618 0.96198 0.14481 0.07911 0.31400 1.17426 0.81361 0.74446 0.52597 0.92700 0.91812 0.79174 -0.04213 0.37375 0.23543 1.17436 0.81365 0.75935 0.42864 0.91090 0.93950 0.75333 -0.16158 -0.08708 0.20387 1.17432 0.81371 0.75445 0.41723 0.90257 0.93523 0.78152 -0.17684 -0.12792 0.21300 1.17432 0.81372 0.74969 0.46242 0.91596 0.91132 0.78771 -0.12856 -0.23021 0.22923 1.17437 0.81369 0.75602 0.47103 0.92278 0.91581 0.75758 -0.08931 -0.16307 0.21494 1.17432 0.81379 0.75284 0.46112 0.92482 0.91383 0.77843 -0.21260 -0.19678 0.20049 1.17436 0.81400 0.75009 0.58758 0.91770 0.95088 0.74924 0.13323 0.09439 0.22831 1.17439 0.81399 0.75389 0.57915 0.92279 0.94875 0.73480 0.13828 0.12416 0.22596 1.17438 0.81382 0.76065 0.42024 0.77265 0.94744 0.84345 -0.04630 -0.17758 0.22503 1.17433 0.81391 0.74937 0.61425 0.91127 0.97314 0.74195 0.16551 0.23380 0.20650 1.17434 0.81400 0.74892 0.58041 0.91137 0.95404 0.75865 0.01384 0.20246 0.23389 1.17441 0.81397 0.75746 0.57142 0.97777 0.89399 0.72706 0.19634 0.04296 0.22011 1.17439 0.81398 0.75653 0.57667 0.92546 0.95399 0.72621 0.12421 0.14933 0.21343 1.17442 0.81408 0.75691 0.52596 0.91075 0.94600 0.74089 -0.03437 0.12552 0.24121 1.17439 0.81395 0.76657 0.36548 0.81235 0.91374 0.84639 -0.11434 -0.22450 0.22721 1.17439 0.81402 0.75564 0.57395 0.96387 0.90896 0.73523 0.15730 0.09573 0.21306 0.51300 0.21826 0.51446 0.22549 0.50607 0.18407 0.51398 0.22026 0.50726 0.18679 0.50467 0.20528 0.51386 0.24935 0.50571 0.20218 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N 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 -0.201441 -0.210039 -0.205355 -0.206658 0.020013 0.018402 -0.462207 0.265062 0.312739 0.314412 0.226142 0.389751 -0.399790 -0.416178 0.266213 -0.584045 -0.391928 -0.375469 -0.414211 -0.201363 0.418770 -0.392136 0.268744 0.260047 0.309858 0.265755 0.305953 0.290050 0.236796 0.292113 0.00000 1.36668572e-01 -1.62454816e+00 7.70416887e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3474 -4.1292 0.0002 4.1438 -183.0570 -110.0312 -126.2787 2.6063 -0.0014 0.0006 -43.2680 29.7578 13.5103 2.6063 -0.0014 0.0006 48.0634 -50.2421 0.0243 8.4929 -125.1439 0.0173 -1.2595 8.5771 0.0113 0.0007 -10654.2342 -1796.4655 -129.1784 22.6342 -0.0454 -20.5003 0.0353 -0.0002 0.0362 -1813.5227 -1333.5477 -383.8787 0.0451 0.0024 -3.0262 0 -1023.4917937 2.826E-9 6.318E-5 -32.1687202,22.1241746,10.0445455,1.9377238,-0.0010086,0.0004584 C01 [X(C16H8N2O4)] 0.1366686 -1.6245482 0.000077 @ -0.000121164 -0.000083824 -0.000003583 -0.000052179 -0.000071471 -0.000003772 0.000114349 0.000007015 0.000005305 0.000062343 -0.000108587 0.000005437 0.000211361 0.000181725 0.000010446 -0.000292119 0.000162470 -0.000015187 -0.000032586 0.000030306 -0.000000167 0.000037345 -0.000053463 -0.000001500 0.000009649 -0.000104979 0.000000628 0.000026064 0.000024249 0.000001631 0.000000367 0.000064212 -0.000001327 -0.000011368 0.000093149 -0.000000159 0.000029647 0.000053930 0.000000190 -0.000087820 0.000004844 0.000000595 -0.000030608 -0.000080005 -0.000002272 -0.000086817 -0.000014536 0.000001255 -0.000041411 -0.000032441 -0.000000818 -0.000007099 -0.000057796 0.000000449 -0.000010585 -0.000005435 -0.000000805 0.000094189 0.000041403 0.000000011 0.000170646 -0.000068536 0.000003281 -0.000006430 0.000016745 0.000000792 -0.000008514 0.000004025 0.000000014 0.000008981 -0.000014777 -0.000000119 0.000007006 0.000020007 -0.000000211 0.000005660 -0.000004740 0.000000194 0.000021161 -0.000002442 -0.000000416 0.000004576 0.000013718 0.000000160 -0.000002893 -0.000010004 -0.000000153 -0.000011751 -0.000004762 0.000000099 284.1821999999998 AuxInfo=1/0/N:20,14,18,22,17,13,19,16,21,11,9,8,12,10,15,7,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s8;s9;s5s12;s10;s11;s12;s13s15;s14s18;s6s16;s17s21;s13;s14;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000031186 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H8N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:20,14,18,22,17,13,19,16,21,11,9,8,12,10,15,7,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s8;s9;s5s12;s10;s11;s12;s13s15;s14s18;s6s16;s17s21;s13;s14;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2574.inp" -scrdir="/scratch/" chk=000031186-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 000031186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 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 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| 0.000292 0.000063 0.000734 0.000248 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.794682e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1596.2503560088 236 560 236 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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2.880578 8.466878 7.794777 2.569332 7.480193 1.423233 2.537460 2.524403 3.720077 3.714266 0.000000 4.142472 4.864914 7.024290 5.691599 3.795359 5.811615 2.438975 1.398779 3.663819 2.654237 3.750930 2.929530 0.000000 6.608778 5.320307 7.517545 7.670017 5.397440 6.902447 2.438411 3.663654 1.397281 3.749938 2.651667 2.909290 4.862038 0.000000 2.387096 2.391095 9.047930 8.022333 1.484738 7.937863 2.405811 2.839707 3.770798 4.283572 4.702949 1.447808 2.481924 4.344017 0.000000 7.476942 7.748908 3.651830 2.764036 6.916991 2.490592 3.717380 2.622645 3.699523 1.401417 2.476834 5.062885 3.381886 5.044173 5.448048 0.000000 8.468869 7.932266 4.184058 4.819823 7.528420 3.788969 3.724254 3.701612 2.633539 2.475727 1.407755 5.063744 5.047456 3.391545 6.106809 2.877487 0.000000 4.466705 2.855736 9.279628 8.885469 3.180508 8.415806 2.426698 3.792622 2.857391 4.724835 4.302342 1.441911 4.361547 2.495459 2.623080 6.121611 5.476413 0.000000 2.718754 3.629834 8.423080 7.113327 2.454005 7.225450 2.764769 2.424243 4.188711 3.874766 4.707574 2.494587 1.425506 5.108790 1.408935 4.771892 6.090152 3.876017 0.000000 5.857462 4.222563 8.852136 8.808579 4.577539 8.149511 2.764792 4.190274 2.426960 4.710771 3.877976 2.466385 5.107771 1.433340 3.858490 6.089239 4.788499 1.405475 4.946752 0.000000 8.806854 8.894665 2.380733 2.379159 8.161350 1.481648 4.681685 3.843771 4.249777 2.406488 2.793564 6.094198 4.765213 5.426099 6.678013 1.416681 2.441672 6.965135 6.126647 6.668199 0.000000 9.259401 8.996727 2.771436 3.651472 8.445803 2.491977 4.710168 4.282417 3.866705 2.827119 2.432269 6.119042 5.462997 4.777363 6.975752 2.486630 1.412893 6.719962 6.698289 6.148205 1.414890 0.000000 4.742311 5.794325 6.780561 5.158202 4.636161 5.510084 3.451857 2.188419 4.546788 3.023023 4.343967 4.023067 1.094166 5.825473 3.459786 3.289572 5.498723 5.455688 2.182359 6.171467 4.703855 5.646528 0.000000 7.696294 6.326919 7.472446 7.946582 6.473935 7.035878 3.450529 4.544370 2.185862 4.339170 3.016557 4.003643 5.824095 1.094986 5.438908 5.493381 3.294084 3.472964 6.171839 2.194426 5.603906 4.702557 6.731749 0.000000 7.415284 8.004423 3.965581 2.410709 7.037846 2.681925 4.299213 2.981598 4.566078 2.200366 3.488370 5.518844 3.282393 5.949586 5.628645 1.092844 3.969477 6.723399 4.706006 6.874375 2.172631 3.461721 2.839228 6.489719 0.000000 9.067169 8.276305 4.834699 5.784590 8.031498 4.664569 4.277454 4.548537 2.959901 3.475706 2.184052 5.484275 5.934568 3.256540 6.680618 3.971703 1.094242 5.620417 6.853018 4.688139 3.433678 2.174452 6.481667 2.809903 5.063531 0.000000 4.205734 2.193724 10.359120 9.900567 2.936811 9.474464 3.424746 4.711447 3.946962 5.754837 5.390623 2.196368 5.068573 3.475684 2.924085 7.141656 6.561865 1.089908 4.312952 2.169720 8.033191 7.809807 6.149876 4.358955 7.682373 6.670808 0.000000 2.298555 3.880267 9.168913 7.663652 2.590803 7.928766 3.857658 3.420251 5.281990 4.814525 5.753660 3.464247 2.190036 6.181610 2.146010 5.550481 7.118209 4.760957 1.093363 5.930327 6.947209 7.638094 2.513615 7.252260 5.304089 7.915774 5.027315 0.000000 6.555452 4.667012 9.696673 9.797797 5.262867 9.073991 3.860053 5.284783 3.413805 5.750396 4.805353 3.449795 6.187354 2.181222 4.763233 7.110098 5.549464 2.153183 5.944240 1.095276 7.594473 6.947977 7.257503 2.502787 7.931579 5.265162 2.474840 6.884135 0.000000 10.347009 10.029593 2.410946 3.959429 9.515792 2.675327 5.754388 5.375052 4.806166 3.919070 3.436491 7.149015 6.548334 5.558308 8.051497 3.458132 2.194493 7.660470 7.791158 6.971341 2.165218 1.092931 6.691731 5.303508 4.333861 2.531124 8.748298 8.727184 7.683588 0.000000 C16H8N2O4 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 0 284.1821999999998 AuxInfo=1/0/N:20,14,18,22,17,13,19,16,21,11,9,8,12,10,15,7,6,5,3,4,1,2/E:(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1,22.1/rA:30O1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s1s2;s3s4;;s7;s7;s8;s9s10;s7;s8;s9;s5s12;s10;s11;s12;s13s15;s14s18;s6s16;s17s21;s13;s14;s16;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6839035 0.1480317 0.1216915 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= 11026 NPrTT= 58456 LenC2= 9375 LenP2D= 30991. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.72D-05 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= 224 224 225 225 225 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1022.95526035214 -1023.13301546124 -0.177755109098 -1023.43530023601 -0.302284774771 -1023.44301290563 -0.007712669613 -1023.46518999623 -0.022177090606 -1023.48427787973 -0.019087883497 -1023.49091180355 -0.006633923825 -1023.49182833728 -0.000916533727 -1023.49183986452 -0.000011527243 -1023.49185431829 -0.000014453769 -1023.49179317408 0.000061144212 -1023.49177940741 0.000013766669 -1023.49179318353 -0.000013776123 -1023.49179376032 -0.000000576781 -1023.49179394296 -0.000000182643 -1023.49179394564 -0.000000002679 -1023.49179394662 -0.000000000987 -1023.49179394711 -0.000000000489 -1023.49179394714 -0.000000000023 -1023.49179394714 0.000000000000 -1023.49179395 20 1.018895861809e+03 -5.580109816579e+03 1.941471804813e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907855. IVT= 189386 IEndB= 189386 NGot= 4160749568 MDV= 3769497622 LenX= 3769497622 LenY= 3769441485 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749028 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727603. 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. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.30D-14 1.08D-09 XBig12= 2.09D+03 3.01D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.30D-14 1.08D-09 XBig12= 1.10D+03 7.57D+00. 90 vectors produced by pass 2 Test12= 1.30D-14 1.08D-09 XBig12= 2.80D+00 1.21D-01. 90 vectors produced by pass 3 Test12= 1.30D-14 1.08D-09 XBig12= 3.40D-03 5.77D-03. 86 vectors produced by pass 4 Test12= 1.30D-14 1.08D-09 XBig12= 7.00D-07 8.14D-05. 30 vectors produced by pass 5 Test12= 1.30D-14 1.08D-09 XBig12= 6.56D-11 8.51D-07. 2 vectors produced by pass 6 Test12= 1.30D-14 1.08D-09 XBig12= 1.87D-14 1.76D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 478 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 408.416 -2.216 250.628 0.000 0.008 72.539 945.366 -7.170 719.877 -0.001 0.033 111.034 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1874.300S Mon May 1 11:18:04 2017 -18.80978 -18.80903 -18.80801 -18.80798 -14.22259 -14.21922 -9.99805 -9.99032 -9.96863 -9.96337 -9.96224 -9.95998 -9.95862 -9.95749 -9.95638 -9.95483 -9.95479 -9.95306 -9.95222 -9.94697 -9.94671 -9.94373 -1.11948 -1.11706 -0.96286 -0.96169 -0.86734 -0.83209 -0.80335 -0.78773 -0.75152 -0.72736 -0.71761 -0.71551 -0.66181 -0.65355 -0.61461 -0.60241 -0.58029 -0.55749 -0.54723 -0.50933 -0.50279 -0.50094 -0.49289 -0.47926 -0.47685 -0.46798 -0.45684 -0.45378 -0.44666 -0.44197 -0.43080 -0.42170 -0.41467 -0.41306 -0.39809 -0.39314 -0.37282 -0.36651 -0.35326 -0.34057 -0.33949 -0.33560 -0.31612 -0.28722 -0.27869 -0.27538 -0.26815 -0.26633 -0.26507 -0.24719 -0.24704 -0.24633 -0.23993 -0.16263 -0.14698 -0.11276 -0.09179 -0.07629 -0.04295 -0.01772 0.00802 0.04186 0.04462 0.06969 0.07956 0.08039 0.09017 0.10043 0.10488 0.10975 0.11088 0.12642 0.13030 0.13757 0.15160 0.15673 0.15791 0.16491 0.17114 0.18498 0.18892 0.19206 0.21049 0.21423 0.21996 0.22500 0.23635 0.24510 0.24734 0.24926 0.25371 0.26123 0.26979 0.27823 0.28304 0.28966 0.29196 0.29868 0.30189 0.31428 0.31851 0.31980 0.33025 0.33552 0.33829 0.34136 0.34803 0.35053 0.35801 0.36235 0.37176 0.37216 0.37982 0.38103 0.38945 0.39586 0.40116 0.40621 0.42621 0.43023 0.44819 0.45376 0.46611 0.47263 0.47817 0.49633 0.49860 0.52048 0.52780 0.52918 0.54326 0.55081 0.56089 0.56136 0.56597 0.56968 0.57605 0.58490 0.58779 0.60875 0.62211 0.63351 0.65239 0.66306 0.66679 0.67109 0.68154 0.69300 0.69950 0.72683 0.72842 0.73203 0.75535 0.76486 0.78125 0.81388 0.83308 0.84808 0.86820 0.89269 0.91035 0.92124 0.93201 0.93597 0.94354 0.96313 0.98053 0.99663 1.00887 1.03818 1.04393 1.08126 1.09385 1.12048 1.13319 1.15736 1.18335 1.19109 1.20578 1.22122 1.23157 1.29426 1.32431 1.36453 1.38973 1.39353 1.40708 1.44123 1.54463 1.54871 1.73879 1.76309 22.18868 22.41272 22.46103 22.51281 22.54849 22.55994 22.57585 22.61428 22.62092 22.65932 22.68628 22.69669 22.71556 22.72684 22.77279 22.79438 31.33652 31.33996 41.44137 41.44276 41.54683 41.55555 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O O O N 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 -0.201442 -0.210040 -0.205356 -0.206658 0.020012 0.018400 -0.462214 0.265089 0.312714 0.314427 0.226124 0.389744 -0.399794 -0.416172 0.266222 -0.584039 -0.391933 -0.375472 -0.414209 -0.201362 0.418776 -0.392135 0.268743 0.260047 0.309858 0.265756 0.305954 0.290051 0.236795 0.292112 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 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.201442 -0.210040 -0.205356 -0.206658 0.020012 0.018400 -0.462214 0.265089 0.312714 0.314427 0.226124 0.389744 -0.131051 -0.156125 0.266222 -0.274181 -0.126177 -0.069518 -0.124158 0.035433 0.418776 -0.100023 0.00000 -1.29525470e-01 1.62513019e+00 7.63370880e-05 4.08416138e+02 -2.21576897e+00 2.50628301e+02 -2.22613432e-04 7.69647289e-03 7.25393109e+01 -2.8424 -0.0013 -0.0007 -0.0003 2.8812 4.8218 29.4376 46.0245 57.1789 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.4376 46.0216 57.1788 79.4381 104.3440 149.0543 178.0493 183.3562 210.6489 247.3915 258.7297 293.9072 339.6776 355.3219 379.4143 437.5950 448.2174 460.4840 478.6838 498.2776 522.3782 554.5295 564.6989 569.9862 597.1939 617.9748 643.6484 655.7429 687.2621 697.1908 702.8161 729.7502 769.5993 776.4414 788.7161 808.4029 828.0766 828.7961 863.4768 878.8202 944.3938 944.8886 949.8230 988.7495 990.3809 993.7620 1006.1687 1040.1189 1064.2545 1100.4099 1104.5059 1135.3481 1152.7313 1187.7668 1194.1249 1206.8093 1216.9146 1233.0886 1269.2152 1285.7713 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