Gaussian 09 GINC-KIMIK2029 CBGUSER 000059740 EM64L-G09RevD.01 27-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 280.1488999999998 0 1 AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4608.inp" -scrdir="/scratch/" chk=000059740.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000059740 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 16 16 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 21 21 21 12 20 18 21 7 7 8 8 13 20 10 11 15 12 17 13 14 16 18 16 22 19 23 24 20 25 19 26 27 28 29 1.3625 1.357 1.3647 1.4252 1.2504 1.2504 1.2664 1.2666 1.4291 1.3961 1.4214 1.4202 1.4091 1.3916 1.4243 1.4035 1.4049 1.3922 1.3969 1.3984 1.0752 1.394 1.087 1.0843 1.3748 1.0814 1.3935 1.0868 1.0953 1.0946 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 3 3 4 5 5 6 10 10 11 9 9 12 9 9 13 1 1 10 7 7 11 11 11 16 9 9 19 12 12 14 10 10 20 2 2 13 15 15 18 1 1 8 2 2 2 27 27 28 1 2 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 21 21 21 20 21 4 13 13 6 20 20 11 15 15 12 17 17 13 14 14 10 16 16 11 18 18 16 22 22 19 23 23 14 24 24 20 25 25 13 19 19 18 26 26 8 17 17 27 28 29 28 29 29 106.9423 116.9427 122.7549 118.6182 118.6269 120.1379 119.9348 119.9272 118.809 121.1082 120.0828 118.3202 136.3447 105.3351 118.6129 119.98 121.4071 110.4634 125.2068 124.3298 121.3116 117.8884 120.7999 121.8524 130.2441 107.9035 120.0443 121.1318 118.8239 116.7086 121.585 121.7064 106.6018 127.2672 126.131 121.1996 118.4803 120.3201 120.1401 119.4816 120.3783 115.4902 110.6573 133.8525 112.3267 109.331 108.4765 109.2591 108.9163 108.4527 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 12 12 21 21 18 18 18 3 3 4 4 5 5 6 6 11 11 15 15 10 10 15 15 10 10 11 11 9 9 17 17 9 9 12 12 9 9 14 14 9 9 13 13 1 1 10 10 7 7 11 11 11 11 22 22 9 9 23 23 10 10 25 25 2 2 13 13 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 17 17 17 17 18 18 18 18 12 12 20 20 18 18 21 21 21 13 13 13 13 20 20 20 20 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 19 10 16 8 17 13 19 27 28 29 11 18 11 18 1 17 1 17 12 17 12 17 13 14 13 14 19 23 19 23 1 16 1 16 20 25 20 25 7 18 7 18 16 22 16 22 14 24 14 24 2 19 2 19 12 24 12 24 18 26 18 26 1 8 1 8 15 26 15 26 -0.0137 -179.9879 -179.9983 -0.0039 -89.9939 89.9393 39.2309 -82.2316 159.677 0.0012 179.9293 179.9775 -0.0944 179.9939 0.0011 -0.029 179.9782 0.0079 179.9961 -179.9824 0.0058 179.9932 -0.0057 -0.0164 179.9847 -179.9987 -0.0001 0.0111 -179.9903 -179.9835 -0.009 0.0249 179.9994 179.9846 0.0052 -0.0262 179.9944 179.932 0.006 -0.0691 -179.9951 0.0042 179.9243 -179.9947 -0.0746 179.978 -0.0057 0.0072 -179.9765 0.0136 -179.9184 179.9421 0.0101 -0.0046 179.9791 -179.9405 0.0432 0.005 179.9666 -179.9936 -0.0321 0.0192 -179.9878 179.9988 -0.0082 -179.9495 0.0893 -0.0157 -179.9768 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 174 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8603 LenP2D= 28513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.77D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00291 0.00807 0.01668 0.01745 0.01807 0.01887 0.01935 0.01940 0.02019 0.02041 0.02065 0.02090 0.02094 0.02151 0.02162 0.02176 0.02193 0.02319 0.02416 0.02774 0.03638 0.08992 0.09660 0.10160 0.10851 0.13780 0.15231 0.15717 0.15960 0.15978 0.15992 0.16069 0.16429 0.21177 0.22550 0.22718 0.23151 0.23821 0.24315 0.24531 0.24628 0.24903 0.24994 0.25039 0.25084 0.26687 0.26903 0.31114 0.31698 0.34219 0.34336 0.34433 0.35165 0.35188 0.35476 0.35856 0.36573 0.38615 0.39082 0.39973 0.40470 0.40810 0.41964 0.43670 0.44075 0.44768 0.45601 0.46121 0.46231 0.47446 0.47887 0.49708 0.51715 0.52204 0.54671 0.57949 0.75651 0.77294 0.80848 0.82460 RFO step: Lambda=-2.11278444D-08. 1 2 0.00056480 0.00000036 0.00000033 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 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 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 2.65913 2.65654 2.63722 2.79679 2.43997 2.43552 2.45507 2.43812 2.79991 2.71999 2.72007 2.74006 2.69704 2.67946 2.72338 2.71541 2.73443 2.66681 2.65945 2.63844 2.06382 2.63674 2.06881 2.06417 2.62150 2.05373 2.69472 2.06788 2.08668 2.09094 2.07706 1.82369 2.04007 2.16910 2.06691 2.04702 2.18889 2.02095 2.07334 2.04732 2.13913 2.09674 2.08236 2.34210 1.85872 2.03931 2.09973 2.14370 1.93003 2.18377 2.16938 2.09895 2.04669 2.13712 2.12910 2.07720 2.07671 2.11295 2.08197 2.08810 2.03844 2.11694 2.12776 1.84832 2.25564 2.17922 2.08108 2.11485 2.08150 2.09801 2.11178 2.07282 2.05247 1.96401 2.26670 1.90489 1.94510 1.83649 1.92976 1.92601 1.91959 -0.00031 3.14041 -3.14126 -0.00028 -2.05182 1.20575 1.21764 -0.91871 -2.99866 0.92062 -2.25152 -2.20316 0.90789 3.14109 0.00023 -0.00010 -3.14096 0.00688 -3.13993 -3.13600 0.00037 -3.11504 -0.00443 0.02782 3.13843 -3.14010 -0.01779 0.00016 3.12248 3.13844 -0.00228 0.00075 -3.13997 -3.13773 0.00451 -0.00088 3.14136 3.06603 -0.04338 -0.04373 3.13004 -0.00299 3.11843 3.10571 -0.05607 3.13755 0.00560 -0.00504 -3.13699 0.17511 -3.08021 -2.99775 0.03011 0.00757 3.13946 -3.11384 0.01804 -0.01477 3.08996 -3.13703 -0.03229 0.00074 -3.14156 -3.14146 -0.00058 3.02564 -0.07991 0.00005 -3.10550 -0.00001 -0.00001 -0.00006 -0.00001 -0.00003 0.00007 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 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0.00002 0.00002 -0.00001 -0.00003 -0.00040 -0.00042 -0.00042 0.00011 0.00000 0.00011 0.00000 -0.00003 -0.00003 0.00003 0.00004 0.00002 -0.00005 0.00007 0.00000 -0.00003 -0.00001 -0.00008 -0.00006 0.00009 0.00002 0.00014 0.00007 0.00008 0.00000 0.00013 0.00005 -0.00005 0.00002 -0.00011 -0.00005 -0.00014 -0.00003 -0.00017 -0.00005 -0.00002 -0.00003 0.00001 -0.00001 -0.00012 -0.00006 -0.00003 0.00003 0.00017 0.00020 0.00006 0.00008 0.00004 -0.00003 0.00005 -0.00001 -0.00008 -0.00005 -0.00001 0.00002 0.00006 0.00005 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00006 -0.00003 -0.00003 -0.00017 -0.00003 -0.00008 0.00013 0.00002 0.00002 -0.00003 0.00001 -0.00001 0.00000 -0.00002 0.00004 -0.00002 -0.00007 -0.00001 0.00000 0.00006 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00015 0.00001 0.00012 -0.00013 -0.00002 0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00005 -0.00009 0.00004 0.00001 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00004 0.00004 -0.00017 0.00024 -0.00006 0.00001 -0.00009 0.00007 0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00000 -0.00015 -0.00008 0.00008 0.00011 -0.00082 -0.00084 -0.00088 -0.00093 -0.00092 0.00020 0.00019 0.00029 0.00027 0.00000 -0.00003 0.00004 0.00000 -0.00003 -0.00011 0.00001 -0.00007 -0.00001 0.00003 -0.00005 -0.00001 0.00008 0.00002 0.00012 0.00006 0.00007 0.00001 0.00013 0.00007 0.00001 0.00002 -0.00006 -0.00005 -0.00015 -0.00013 -0.00019 -0.00017 0.00000 0.00000 0.00004 0.00004 -0.00005 0.00000 0.00002 0.00007 0.00022 0.00026 0.00021 0.00024 -0.00002 -0.00008 -0.00002 -0.00008 -0.00001 -0.00001 0.00005 0.00005 -0.00003 0.00001 -0.00004 0.00000 -0.00016 -0.00015 -0.00017 -0.00016 2.65910 2.65651 2.63705 2.79676 2.43988 2.43565 2.45508 2.43813 2.79988 2.72000 2.72005 2.74006 2.69703 2.67950 2.72336 2.71534 2.73442 2.66681 2.65951 2.63844 2.06382 2.63676 2.06881 2.06417 2.62151 2.05373 2.69471 2.06788 2.08668 2.09093 2.07706 1.82370 2.04022 2.16911 2.06703 2.04690 2.18887 2.02096 2.07335 2.04730 2.13918 2.09670 2.08236 2.34210 1.85871 2.03933 2.09975 2.14367 1.93002 2.18379 2.16938 2.09900 2.04660 2.13716 2.12911 2.07720 2.07671 2.11298 2.08198 2.08806 2.03844 2.11694 2.12776 1.84832 2.25560 2.17926 2.08091 2.11509 2.08143 2.09802 2.11169 2.07290 2.05250 1.96402 2.26667 1.90491 1.94512 1.83645 1.92978 1.92599 1.91959 -0.00045 3.14032 -3.14119 -0.00017 -2.05264 1.20491 1.21677 -0.91963 -2.99957 0.92082 -2.25133 -2.20287 0.90816 3.14109 0.00020 -0.00007 -3.14096 0.00685 -3.14005 -3.13599 0.00029 -3.11505 -0.00440 0.02777 3.13841 -3.14003 -0.01777 0.00028 3.12254 3.13851 -0.00228 0.00088 -3.13990 -3.13771 0.00454 -0.00094 3.14131 3.06588 -0.04352 -0.04392 3.12987 -0.00299 3.11842 3.10575 -0.05603 3.13749 0.00560 -0.00502 -3.13692 0.17534 -3.07996 -2.99754 0.03036 0.00755 3.13938 -3.11387 0.01796 -0.01478 3.08995 -3.13697 -0.03224 0.00071 -3.14156 -3.14150 -0.00058 3.02548 -0.08007 -0.00012 -3.10567 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000010 0.003440 0.000565 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.261782e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 2 2 3 4 5 6 7 8 9 9 9 10 10 11 11 12 13 14 14 15 15 16 17 17 18 19 21 21 21 12 20 18 21 7 7 8 8 13 20 10 11 15 12 17 13 14 16 18 16 22 19 23 24 20 25 19 26 27 28 29 1.4071 1.4058 1.3956 1.48 1.2912 1.2888 1.2992 1.2902 1.4816 1.4394 1.4394 1.45 1.4272 1.4179 1.4412 1.4369 1.447 1.4112 1.4073 1.3962 1.0921 1.3953 1.0948 1.0923 1.3872 1.0868 1.426 1.0943 1.1042 1.1065 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 18 3 3 4 5 5 6 10 10 11 9 9 12 9 9 13 1 1 10 7 7 11 11 11 16 9 9 19 12 12 14 10 10 20 2 2 13 15 15 18 1 1 8 2 2 2 27 27 28 1 2 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 21 21 21 20 21 4 13 13 6 20 20 11 15 15 12 17 17 13 14 14 10 16 16 11 18 18 16 22 22 19 23 23 14 24 24 20 25 25 13 19 19 18 26 26 8 17 17 27 28 29 28 29 29 104.4898 116.8873 124.2805 118.4251 117.2858 125.4142 115.792 118.7937 117.3025 122.563 120.1345 119.3104 134.1922 106.4969 116.844 120.306 122.8248 110.5827 125.1208 124.2964 120.2607 117.2668 122.4481 121.9885 119.0151 118.9866 121.0631 119.2882 119.6395 116.7941 121.2916 121.9119 105.9009 129.2387 124.8604 119.2372 121.1718 119.2611 120.2072 120.996 118.7639 117.5981 112.5297 129.8721 109.142 111.4462 105.2232 110.5673 110.3522 109.9843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 12 12 21 21 18 18 18 3 3 4 4 5 5 6 6 11 11 15 15 10 10 15 15 10 10 11 11 9 9 17 17 9 9 12 12 9 9 14 14 9 9 13 13 1 1 10 10 7 7 11 11 11 11 22 22 9 9 23 23 10 10 25 25 2 2 13 1 1 1 1 2 2 2 2 2 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 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 15 15 15 15 17 17 17 17 18 18 18 12 12 20 20 18 18 21 21 21 13 13 13 13 20 20 20 20 10 10 10 10 11 11 11 11 15 15 15 15 12 12 12 12 17 17 17 17 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 16 16 16 16 19 19 19 19 20 20 20 20 19 19 19 10 16 8 17 13 19 27 28 29 11 18 11 18 1 17 1 17 12 17 12 17 13 14 13 14 19 23 19 23 1 16 1 16 20 25 20 25 7 18 7 18 16 22 16 22 14 24 14 24 2 19 2 19 12 24 12 24 18 26 18 26 1 8 1 8 15 26 15 -0.0176 179.932 -179.9811 -0.0162 -117.5605 69.0843 69.7658 -52.638 -171.8104 52.7476 -129.0027 -126.2316 52.0181 179.971 0.0133 -0.0059 -179.9636 0.3942 -179.905 -179.6798 0.021 -178.4784 -0.2537 1.5938 179.8185 -179.9146 -1.019 0.0093 178.9049 179.8192 -0.1309 0.043 -179.9071 -179.7784 0.2586 -0.0505 179.9865 175.6706 -2.4857 -2.5055 179.3381 -0.1712 178.6726 177.9439 -3.2123 179.7681 0.3208 -0.289 -179.7363 10.0332 -176.4831 -171.7582 1.7254 0.434 179.8776 -178.4102 1.0334 -0.8465 177.0418 -179.7383 -1.85 0.0423 -179.9983 -179.9927 -0.0333 173.3565 -4.5786 0.0028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 280.1488999999998 AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.662596 0.000000 6.173667 4.024179 0.000000 7.636386 2.373433 2.195247 0.000000 3.495098 9.643939 9.276634 10.313930 0.000000 2.615036 10.065884 8.782442 10.227619 2.195131 0.000000 6.424821 2.773950 1.250435 1.250433 9.224617 9.028157 0.000000 2.328286 9.176675 8.351780 9.580665 1.266392 1.266568 8.431537 0.000000 3.585138 4.163701 4.176194 4.734215 5.621617 5.903756 3.752037 5.033140 0.000000 2.262494 5.585105 5.074365 6.003523 4.313879 4.483197 4.914975 3.630668 1.421421 0.000000 4.120853 3.687390 2.759312 3.588748 6.755972 6.671019 2.469221 5.991929 1.420180 2.445999 0.000000 1.362544 6.359838 4.878939 6.275267 4.491152 3.960067 5.068607 3.480975 2.415317 1.391600 2.766034 0.000000 5.522871 2.405963 2.306054 2.306155 8.020457 8.058990 1.429133 7.332662 2.428131 3.721793 1.403507 4.169490 0.000000 3.668344 4.855056 2.507892 4.127566 6.822873 6.280747 2.878427 5.855267 2.446377 2.807333 1.404923 2.375699 2.449231 0.000000 4.726670 3.649015 4.975219 4.922586 6.052168 6.772308 4.226920 5.735691 1.409093 2.464876 2.451250 3.715653 2.798643 3.733069 0.000000 2.445844 6.113040 3.810351 5.525977 5.830662 5.009317 4.276726 4.745442 2.852885 2.461728 2.450100 1.392230 3.735392 1.398411 4.261898 0.000000 2.246731 6.691647 6.498599 7.357081 2.982396 3.639712 6.308017 2.549252 2.641700 1.424299 3.846892 2.239095 5.054754 4.190370 3.187751 3.589855 0.000000 6.310344 1.364692 3.553848 2.685112 8.315423 8.701213 2.421001 7.818294 2.799267 4.220604 2.434920 5.023058 1.396876 3.725926 2.415777 4.885020 5.349178 0.000000 5.980239 2.370198 4.723746 4.078562 7.440474 8.137264 3.707793 7.123229 2.428146 3.734748 2.819004 4.843108 2.420411 4.223883 1.394049 5.095718 4.577990 1.393484 0.000000 1.356962 7.815990 7.005933 8.186044 2.305917 2.305980 7.043327 1.396072 3.658042 2.244499 4.597567 2.185282 5.936910 4.530015 4.466353 3.533997 1.374836 6.453524 5.834111 0.000000 8.399844 1.425169 4.559353 2.793217 10.353333 10.786074 3.387230 9.901156 4.973761 6.358315 4.487105 7.109904 3.242909 5.573556 4.445291 6.831211 7.438241 2.378228 3.204108 8.555061 0.000000 4.449582 5.175889 1.915146 3.933658 7.759167 7.016525 2.729142 6.724906 3.478189 3.868634 2.254268 3.268501 2.855964 1.075216 4.691547 2.009004 5.230082 4.243249 4.990986 5.453572 5.818862 0.000000 4.861133 4.510110 6.047518 5.978289 5.508178 6.557347 5.313312 5.410922 2.179649 2.720596 3.443963 4.101260 3.885430 4.621954 1.086992 4.919821 2.924526 3.392237 2.141508 4.294510 5.236891 5.634235 0.000000 2.752232 7.024779 4.216137 6.165938 6.247229 5.051650 4.925295 5.059138 3.937125 3.439696 3.437911 2.166875 4.620482 2.173727 5.346169 1.084299 4.396787 5.855620 6.155950 4.041166 7.705785 2.301024 5.986871 0.000000 3.286152 6.820447 7.211498 7.809265 2.952471 4.212490 6.861825 2.982637 3.109853 2.250173 4.472262 3.292425 5.514076 5.051685 3.175865 4.606247 1.081374 5.541925 4.539007 2.193804 7.543025 6.117415 2.555708 5.458305 0.000000 6.872656 2.607044 5.677716 4.726771 7.957574 8.877170 4.577407 7.789755 3.410417 4.610163 3.905804 5.812354 3.406980 5.310674 2.148433 6.156493 5.249863 2.157467 1.086802 6.575362 3.274217 6.066506 2.452981 7.224162 5.006098 0.000000 7.997636 2.101637 4.080946 2.653947 10.127147 10.409711 3.061259 9.597363 4.790622 6.099537 4.174894 6.713986 3.039076 5.106142 4.501740 6.343586 7.234136 2.578120 3.485063 8.252778 1.095328 5.281814 5.353589 7.154744 7.443932 3.790411 0.000000 8.677899 2.064435 5.507792 3.859402 10.294389 10.930263 4.332011 9.965943 5.211723 6.552384 5.006664 7.456723 3.918997 6.204789 4.435294 7.362936 7.475218 2.827570 3.185960 8.672151 1.094552 6.585028 5.039403 8.298241 7.432439 2.942178 1.785685 0.000000 9.361838 2.052999 4.952113 2.914039 11.408516 11.794230 3.832289 10.932778 5.957963 7.355902 5.349405 8.045650 4.014543 6.340586 5.465039 7.659479 8.474342 3.261102 4.181974 9.573561 1.093559 6.448380 6.264540 8.478327 8.595833 4.178753 1.781078 1.775285 0.000000 0.8877513 0.1529549 0.1319347 -18.79727 -14.22932 -14.22675 -10.04198 -10.01144 -10.00552 -9.98870 -9.96945 -9.96848 -9.96802 -9.96342 -9.96119 -9.95863 -9.94931 -9.94848 -9.93784 -1.15710 -1.15178 -1.10256 -1.01349 -0.98455 -0.97299 -0.86625 -0.82113 -0.81072 -0.78236 -0.76587 -0.73204 -0.69248 -0.67963 -0.65321 -0.61961 -0.60971 -0.57044 -0.56400 -0.53034 -0.51882 -0.51067 -0.50481 -0.50163 -0.49725 -0.49365 -0.46963 -0.46220 -0.45362 -0.45259 -0.44048 -0.43698 -0.43281 -0.41579 -0.40789 -0.40042 -0.39404 -0.38180 -0.36910 -0.35066 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-12.8659 4.7716 -3.0219 -47.0730 -36.4435 -5.8614 5.2288 -0.3001 11.0133 -9440.1442 -1354.8659 -174.9431 -314.4545 -212.7981 -91.5320 -10.7789 29.5307 -3.8648 -1673.3567 -1234.3064 -283.7626 62.0495 -7.5552 16.2444 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 0 280.1488999999998 AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.809443 0.000000 6.640162 3.760129 0.000000 7.499908 2.827245 2.280963 0.000000 3.590080 9.620338 9.594296 10.118147 0.000000 2.714483 10.237768 9.341412 10.153214 2.301102 0.000000 6.561469 2.778361 1.291175 1.288824 9.262523 9.241399 0.000000 2.433664 9.298259 8.810060 9.480409 1.299165 1.290196 8.586544 0.000000 3.669807 4.239473 4.405671 4.693535 5.549095 5.999714 3.830090 5.083913 0.000000 2.322370 5.677731 5.381964 5.899312 4.267059 4.560548 4.996359 3.676889 1.439398 0.000000 4.197887 3.749035 3.012997 3.514811 6.734615 6.805732 2.530977 6.078630 1.449978 2.467581 0.000000 1.407149 6.461831 5.289800 6.115161 4.539454 4.087615 5.160762 3.583002 2.465883 1.417909 2.799109 0.000000 5.631736 2.417986 2.384050 2.367946 7.992402 8.215616 1.481649 7.432671 2.459449 3.764406 1.436932 4.235369 0.000000 3.724263 4.946351 2.969047 3.979392 6.860569 6.438620 2.969152 5.969406 2.512715 2.840556 1.447000 2.391093 2.532346 0.000000 4.835251 3.723534 5.082401 4.973770 5.944834 6.857593 4.295327 5.777113 1.427214 2.513999 2.493433 3.790733 2.815972 3.815604 0.000000 2.501293 6.205180 4.285204 5.334297 5.917380 5.187522 4.364180 4.884406 2.919106 2.501400 2.486704 1.411217 3.809579 1.396203 4.345984 0.000000 2.322734 6.784115 6.808363 7.261061 2.895864 3.677328 6.398280 2.560526 2.653443 1.441151 3.880315 2.290828 5.099172 4.243157 3.216612 3.656128 0.000000 6.441092 1.395558 3.486443 2.914886 8.263273 8.848722 2.467061 7.912421 2.849251 4.288218 2.493052 5.112991 1.407319 3.825678 2.445903 4.979655 5.408682 0.000000 6.094151 2.457870 4.724806 4.263917 7.328499 8.232278 3.781340 7.169115 2.457411 3.786494 2.875701 4.922712 2.444545 4.322552 1.395305 5.187358 4.608887 1.425984 0.000000 1.405778 7.919026 7.393901 8.052326 2.320956 2.350591 7.148380 1.439356 3.684724 2.257614 4.639385 2.223998 5.999369 4.579406 4.510143 3.596641 1.387239 6.529706 5.881859 0.000000 8.739375 1.479996 4.880205 3.306848 10.349609 11.092337 3.753283 10.110591 5.157139 6.572258 4.790866 7.424188 3.510744 5.990972 4.470101 7.222459 7.584886 2.450732 3.152421 8.767854 0.000000 4.634948 5.063569 2.297551 3.578625 7.906375 7.334396 2.615761 6.964077 3.493590 3.932431 2.195352 3.386328 2.767839 1.092126 4.685546 2.149419 5.332040 4.170244 4.955057 5.604721 6.105283 0.000000 4.943898 4.609850 6.159587 6.038439 5.343204 6.586348 5.389877 5.401705 2.182698 2.749723 3.481153 4.156988 3.910728 4.692374 1.094764 4.988656 2.924935 3.437130 2.157833 4.307896 5.218495 5.639451 0.000000 2.796575 7.123346 4.747586 5.955149 6.380722 5.257813 5.024405 5.221822 4.011225 3.484932 3.485737 2.187685 4.709336 2.180573 5.438219 1.092313 4.470973 5.961219 6.257544 4.113113 8.143312 2.503079 6.062374 0.000000 3.359278 6.935327 7.485026 7.767982 2.773165 4.197461 6.966832 2.938884 3.137739 2.288988 4.525288 3.354516 5.571513 5.124148 3.219148 4.684635 1.086789 5.615371 4.581504 2.197501 7.634269 6.214774 2.572093 5.541358 0.000000 7.004203 2.686546 5.613187 4.969675 7.843070 8.974593 4.641363 7.841386 3.453889 4.681896 3.969045 5.908602 3.428310 5.415921 2.171841 6.259431 5.300991 2.175457 1.094273 6.641046 3.050235 6.029220 2.500461 7.336005 5.070699 0.000000 8.697463 2.116947 4.723374 2.764694 10.508589 11.103880 3.523145 10.188339 5.290955 6.655380 4.769932 7.375176 3.518418 5.820194 4.812786 7.060791 7.734145 2.802867 3.655412 8.832413 1.104221 5.840574 5.624853 7.914258 7.877751 3.765412 0.000000 8.709573 2.147596 5.695875 4.189073 9.949988 10.896414 4.525766 9.840391 5.108248 6.467380 5.050288 7.475059 3.962409 6.363431 4.179022 7.476673 7.309616 2.717117 2.887086 8.566912 1.106477 6.646641 4.735568 8.461680 7.213544 2.486466 1.817154 0.000000 9.726836 2.062224 5.366292 3.864172 11.341189 12.100270 4.378448 11.114717 6.126075 7.557154 5.700266 8.394424 4.348998 6.857848 5.416088 8.136497 8.575444 3.323553 4.049373 9.767925 1.099134 6.877770 6.136116 9.030740 8.604619 3.810348 1.808761 1.806563 0.000000 0.8016467 0.1489945 0.1280646 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 10153 NPrTT= 53766 LenC2= 8535 LenP2D= 28147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1058.94703433125 -1059.03379774949 -0.086763418233 -1052.77278179995 6.261015949537 -1059.01449704355 -6.241715243604 -1056.87268155689 2.141815486659 -1059.38703379432 -2.514352237426 -1056.63221834316 2.754815451163 -1059.07171064727 -2.439492304112 -1059.38875271563 -0.317042068358 -1059.38634675558 0.002405960051 -1059.48838354105 -0.102036785477 -1059.49996304035 -0.011579499302 -1059.50111454775 -0.001151507392 -1059.50129940123 -0.000184853484 -1059.50134805752 -0.000048656293 -1059.50138516706 -0.000037109536 -1059.50140052987 -0.000015362815 -1059.50140208281 -0.000001552940 -1059.50140278004 -0.000000697231 -1059.50140243757 0.000000342474 -1059.50140281349 -0.000000375916 -1059.50140297350 -0.000000160018 -1059.50140302845 -0.000000054948 -1059.50140303802 -0.000000009563 -1059.50140303952 -0.000000001507 -1059.50140303960 -0.000000000074 -1059.50140303963 -0.000000000036 -1059.50140304 27 1.056822416193e+03 -5.690388261338e+03 1.968031690839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.40971047e+00 -1.44662057e+00 -5.87080635e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.018578112 0.039688566 -0.002624886 0.003630885 -0.019355166 0.026361771 -0.003034132 0.056752203 -0.001795377 0.054167005 0.002360044 -0.000318006 0.001630529 -0.047210466 0.002488770 -0.009273388 0.040252875 -0.002371545 -0.006150060 -0.012828142 0.000438844 -0.022286602 -0.000702931 -0.000547927 -0.008873562 -0.016333826 0.000333004 0.001876069 -0.004719178 0.000290503 0.003425239 0.007177667 0.001122263 0.007136785 0.013998495 -0.000442524 0.003209247 -0.016151835 -0.000166181 -0.048753819 0.040487393 -0.003332631 0.009350349 -0.007566388 0.001526825 0.002117520 -0.004710746 0.000203226 0.001352580 -0.027072227 0.001482848 0.009473206 0.000371393 -0.003402749 -0.020223198 -0.016130863 0.001941525 0.011869265 -0.012188118 0.000919151 0.013477794 -0.004754783 -0.016438819 0.017698612 -0.006610494 0.000910847 -0.005083815 -0.002434008 -0.000190034 -0.001757382 0.005009095 -0.000329035 -0.002625086 -0.003953023 0.000171489 0.005330445 -0.002779267 0.000687268 -0.001249141 0.005457410 -0.004695846 -0.001191229 -0.008457279 -0.005164668 0.003333997 0.002403597 0.002941891 0.056752203 0.015872922 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1059.54961601941 -1059.54962645183 -0.000010432419 -1059.54962257874 0.000003873085 -1059.54962649597 -0.000003917226 -1059.54962666615 -0.000000170189 -1059.54962667945 -0.000000013295 -1059.54962668134 -0.000000001892 -1059.54962668164 -0.000000000301 -1059.54962668173 -0.000000000089 -1059.54962668174 -0.000000000006 -1059.54962668 10 1.055030447782e+03 -5.615060018461e+03 1.931542622452e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022702. IVT= 174548 IEndB= 174548 NGot= 939524096 MDV= 610349823 LenX= 610349823 LenY= 610298306 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= 25651 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 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 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 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 1.13242 0.85919 0.96268 0.89348 1.06047 1.11256 1.24004 0.22741 0.26474 0.44165 1.13231 0.85943 0.94053 0.91027 0.99663 1.30661 1.13208 0.20711 0.41586 0.37235 1.13278 0.85880 0.99287 0.93659 1.23539 1.02249 1.02215 0.41338 0.27756 0.29590 1.13278 0.85879 0.99412 0.93088 1.01909 1.28777 0.97149 0.28775 0.42394 0.26805 1.13279 0.85881 0.99272 0.93432 1.33643 0.88475 1.05677 0.43946 0.19506 0.37732 1.13280 0.85877 0.99564 0.93453 1.16762 1.06997 1.03673 0.33869 0.28281 0.36521 1.15966 0.83051 0.89138 0.66100 0.97773 0.98155 0.94823 0.19963 0.18622 0.14595 1.15960 0.83053 0.88996 0.63439 0.98672 0.95587 0.98695 0.16458 0.03208 0.31071 1.17430 0.81377 0.74951 0.48529 0.90489 0.91953 0.79393 -0.20834 -0.23181 0.20646 1.17426 0.81384 0.74881 0.45735 0.92624 0.89933 0.81587 -0.14678 -0.04998 0.24453 1.17432 0.81378 0.75036 0.49060 0.89771 0.92402 0.78906 -0.15039 -0.20372 0.21926 1.17439 0.81380 0.77243 0.35688 0.73994 0.97484 0.83747 0.00453 -0.01718 0.19525 1.17430 0.81376 0.75516 0.41707 0.87414 0.84091 0.87486 -0.07890 0.03838 0.22280 1.17437 0.81401 0.75319 0.58163 0.93722 0.92764 0.74523 0.12876 0.08267 0.22516 1.17437 0.81397 0.75262 0.56575 0.93604 0.93038 0.74951 0.16017 0.11821 0.22788 1.17433 0.81409 0.75015 0.56315 0.92106 0.94367 0.76872 0.05781 0.14140 0.22873 1.17431 0.81405 0.74939 0.56524 0.88312 0.97106 0.77911 0.06402 0.19399 0.21582 1.17442 0.81388 0.77091 0.33982 0.79266 0.94069 0.80433 -0.03072 -0.02474 0.18572 1.17435 0.81403 0.75056 0.55487 0.92127 0.93529 0.76902 0.04875 0.14176 0.24692 1.17436 0.81398 0.77774 0.27296 0.84670 0.77126 0.91603 -0.06548 0.02346 0.20309 1.17439 0.81429 0.75026 0.69577 0.89747 0.90995 0.81522 0.16552 0.15639 0.13367 0.50940 0.20520 0.51481 0.23755 0.50840 0.21668 0.50450 0.19978 0.51078 0.23112 0.50966 0.23611 0.51353 0.27128 0.51234 0.24039 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.194642 -0.273173 -0.187927 -0.174661 -0.208414 -0.182766 0.018140 0.048607 0.392474 0.116524 0.294999 0.147648 0.067535 -0.369875 -0.428909 -0.363124 -0.410108 0.233014 -0.356816 0.265901 -0.512918 0.285407 0.247648 0.274916 0.295720 0.258100 0.254237 0.215198 0.247267 0.00000 1.59960503e+00 -1.49891960e+00 -5.21360138e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0658 -3.8099 -1.3252 5.7273 -162.1812 -110.2033 -121.2287 -20.0933 -6.5305 0.9905 -30.9767 21.0011 9.9757 -20.0933 -6.5305 0.9905 257.4740 -19.1177 12.7093 12.3996 -68.2769 -17.7528 -15.4166 -4.1519 -3.4092 10.2910 -9330.4327 -1454.1351 -211.2182 -533.4547 -56.7716 -185.5001 -41.4750 75.8237 -29.1180 -1675.4485 -1318.5840 -320.1823 54.2143 -6.4613 -19.8155 0 -1059.5496267 5.874E-9 1.898E-5 -23.0304544,15.613797,7.4166573,-14.9388842,-4.8553036,0.7364478 C01 [X(C13H8N2O6)] 1.599605 -1.4989196 -0.5213601 @ 0.000005351 -0.000005970 0.000012528 -0.000058401 0.000006389 -0.000016098 0.000011339 -0.000023352 -0.000025070 0.000044824 -0.000010722 -0.000053219 -0.000003527 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AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000059740 EM64L-G09RevD.01 27-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C13H8N2O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1488999999998 0 1 AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5724.inp" -scrdir="/scratch/" chk=000059740-Freq.chk nprocshared=4 mem=7GB #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 000059740 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 16 16 16 16 16 16 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 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 (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| 0.000099 0.000024 0.022989 0.005255 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.755722e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1568.9373269330 226 536 226 74 74 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 29 29 29 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 0 280.1488999999998 AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.809443 0.000000 6.640162 3.760129 0.000000 7.499908 2.827246 2.280963 0.000000 3.590081 9.620339 9.594297 10.118147 0.000000 2.714484 10.237768 9.341411 10.153213 2.301102 0.000000 6.561468 2.778362 1.291175 1.288824 9.262523 9.241398 0.000000 2.433665 9.298260 8.810061 9.480410 1.299165 1.290196 8.586544 0.000000 3.669806 4.239473 4.405671 4.693534 5.549096 5.999714 3.830089 5.083914 0.000000 2.322369 5.677731 5.381964 5.899312 4.267059 4.560547 4.996359 3.676889 1.439398 0.000000 4.197887 3.749035 3.012998 3.514811 6.734615 6.805732 2.530976 6.078630 1.449977 2.467581 0.000000 1.407149 6.461831 5.289799 6.115161 4.539455 4.087615 5.160762 3.583002 2.465882 1.417909 2.799109 0.000000 5.631736 2.417987 2.384050 2.367946 7.992402 8.215615 1.481649 7.432671 2.459449 3.764406 1.436931 4.235368 0.000000 3.724263 4.946351 2.969047 3.979392 6.860569 6.438620 2.969152 5.969406 2.512714 2.840556 1.447000 2.391092 2.532346 0.000000 4.835250 3.723535 5.082401 4.973770 5.944834 6.857592 4.295327 5.777113 1.427214 2.513999 2.493433 3.790732 2.815972 3.815603 0.000000 2.501292 6.205180 4.285204 5.334298 5.917380 5.187521 4.364180 4.884406 2.919106 2.501400 2.486705 1.411217 3.809579 1.396203 4.345984 0.000000 2.322734 6.784115 6.808363 7.261061 2.895864 3.677328 6.398280 2.560526 2.653443 1.441150 3.880315 2.290828 5.099171 4.243156 3.216611 3.656127 0.000000 6.441091 1.395558 3.486443 2.914886 8.263273 8.848721 2.467062 7.912421 2.849250 4.288218 2.493051 5.112991 1.407319 3.825678 2.445903 4.979655 5.408682 0.000000 6.094151 2.457870 4.724806 4.263916 7.328499 8.232278 3.781339 7.169115 2.457410 3.786494 2.875701 4.922711 2.444544 4.322551 1.395305 5.187358 4.608886 1.425983 0.000000 1.405779 7.919027 7.393902 8.052326 2.320956 2.350590 7.148380 1.439356 3.684724 2.257614 4.639385 2.223999 5.999369 4.579406 4.510143 3.596641 1.387240 6.529707 5.881859 0.000000 8.739375 1.479996 4.880205 3.306848 10.349610 11.092338 3.753284 10.110592 5.157139 6.572259 4.790866 7.424188 3.510745 5.990972 4.470101 7.222460 7.584886 2.450733 3.152422 8.767855 0.000000 4.634948 5.063570 2.297551 3.578625 7.906375 7.334396 2.615760 6.964078 3.493590 3.932431 2.195353 3.386327 2.767838 1.092126 4.685546 2.149419 5.332040 4.170245 4.955056 5.604721 6.105284 0.000000 4.943897 4.609851 6.159587 6.038438 5.343204 6.586347 5.389877 5.401705 2.182698 2.749723 3.481152 4.156987 3.910728 4.692373 1.094764 4.988656 2.924934 3.437129 2.157833 4.307896 5.218495 5.639451 0.000000 2.796575 7.123347 4.747586 5.955149 6.380723 5.257813 5.024404 5.221823 4.011226 3.484932 3.485737 2.187685 4.709336 2.180573 5.438219 1.092313 4.470973 5.961219 6.257544 4.113114 8.143313 2.503079 6.062374 0.000000 3.359279 6.935327 7.485026 7.767981 2.773165 4.197461 6.966832 2.938885 3.137739 2.288988 4.525288 3.354516 5.571513 5.124147 3.219148 4.684634 1.086789 5.615370 4.581504 2.197501 7.634269 6.214774 2.572092 5.541358 0.000000 7.004203 2.686546 5.613187 4.969674 7.843071 8.974593 4.641363 7.841387 3.453889 4.681897 3.969045 5.908602 3.428311 5.415920 2.171841 6.259431 5.300991 2.175456 1.094274 6.641047 3.050234 6.029220 2.500462 7.336005 5.070700 0.000000 8.697463 2.116946 4.723374 2.764693 10.508589 11.103880 3.523145 10.188340 5.290955 6.655380 4.769931 7.375175 3.518418 5.820193 4.812786 7.060792 7.734145 2.802867 3.655412 8.832413 1.104221 5.840574 5.624853 7.914258 7.877751 3.765412 0.000000 8.709573 2.147596 5.695874 4.189072 9.949989 10.896414 4.525766 9.840392 5.108248 6.467381 5.050288 7.475059 3.962410 6.363430 4.179023 7.476673 7.309616 2.717117 2.887086 8.566913 1.106476 6.646641 4.735569 8.461680 7.213544 2.486466 1.817153 0.000000 9.726836 2.062224 5.366292 3.864172 11.341190 12.100270 4.378448 11.114717 6.126076 7.557155 5.700266 8.394424 4.348999 6.857848 5.416089 8.136497 8.575444 3.323553 4.049373 9.767926 1.099134 6.877770 6.136117 9.030740 8.604619 3.810348 1.808761 1.806563 0.000000 C13H8N2O6 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 0 280.1488999999998 AuxInfo=1/0/N:21,15,14,16,19,17,9,11,10,12,18,20,13,8,7,5,6,3,4,2,1/E:(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1,19.1/rA:29OOO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;;;s3s4;s5s6;;s9;s9;s1s10;s7s11;s11;s9;s12s14;s10;s2s13;s15s18;s1s8s17;s2;s14;s15;s16;s17;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8016467 0.1489945 0.1280646 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= 10153 NPrTT= 53766 LenC2= 8535 LenP2D= 28147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.98D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -1058.98623163613 -1059.16019965493 -0.173968018797 -1059.45815886580 -0.297959210876 -1056.16701069482 3.291148170984 -1059.08742384505 -2.920413150229 -1059.51939624155 -0.431972396506 -1059.53954005884 -0.020143817290 -1059.54375020828 -0.004210149435 -1059.54913335725 -0.005383148967 -1059.54956795263 -0.000434595380 -1059.54960006108 -0.000032108457 -1059.54960397109 -0.000003910003 -1059.54961687140 -0.000012900310 -1059.54961624137 0.000000630027 -1059.54961703978 -0.000000798407 -1059.54961701657 0.000000023209 -1059.54961720123 -0.000000184669 -1059.54961721608 -0.000000014848 -1059.54961721709 -0.000000001011 -1059.54961721715 -0.000000000059 -1059.54961721718 -0.000000000030 -1059.54961721718 -0.000000000002 -1059.54961722 22 1.055030501205e+03 -5.615060188316e+03 1.931542742961e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023070. IVT= 174916 IEndB= 174916 NGot= 939524096 MDV= 610349455 LenX= 610349455 LenY= 610297938 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= 25651 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334857026. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.25D-14 1.11D-09 XBig12= 1.55D+03 2.61D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.25D-14 1.11D-09 XBig12= 8.39D+02 7.11D+00. 87 vectors produced by pass 2 Test12= 1.25D-14 1.11D-09 XBig12= 3.35D+00 2.03D-01. 87 vectors produced by pass 3 Test12= 1.25D-14 1.11D-09 XBig12= 3.89D-03 5.49D-03. 83 vectors produced by pass 4 Test12= 1.25D-14 1.11D-09 XBig12= 8.86D-07 7.18D-05. 27 vectors produced by pass 5 Test12= 1.25D-14 1.11D-09 XBig12= 1.59D-10 1.59D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.11D-09 XBig12= 3.21D-14 2.84D-08. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 461 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.112 3.975 197.711 -2.234 0.908 80.953 763.456 19.784 531.148 -14.321 -10.851 168.068 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2193.100S 2017-05-27T04:49:47.000+02:00 -18.87904 -18.82029 -18.81935 -18.81447 -18.81214 -18.80959 -14.22928 -14.22895 -10.04216 -10.01354 -10.01162 -9.99525 -9.97604 -9.97151 -9.96968 -9.96882 -9.96858 -9.95813 -9.95722 -9.95482 -9.95390 -1.12819 -1.12424 -1.07137 -0.99525 -0.97173 -0.96551 -0.85197 -0.80798 -0.79662 -0.77072 -0.74963 -0.72460 -0.67965 -0.67545 -0.64738 -0.61163 -0.60291 -0.56339 -0.55912 -0.52658 -0.51894 -0.50157 -0.49744 -0.49234 -0.49213 -0.47511 -0.46465 -0.45692 -0.45073 -0.44114 -0.43917 -0.43314 -0.42881 -0.42110 -0.40832 -0.40107 -0.38834 -0.38469 -0.37398 -0.34935 -0.34235 -0.32400 -0.31024 -0.29001 -0.28726 -0.27665 -0.27505 -0.26826 -0.26345 -0.25525 -0.24970 -0.24503 -0.23396 -0.15658 -0.14988 -0.10763 -0.08417 -0.05855 -0.01898 0.00573 0.01266 0.02359 0.04582 0.05674 0.06841 0.07302 0.07770 0.09373 0.09690 0.10499 0.12225 0.12791 0.13183 0.13865 0.14447 0.14736 0.15709 0.17387 0.17860 0.18764 0.19476 0.20099 0.20318 0.20874 0.22046 0.22451 0.23257 0.23981 0.25148 0.25343 0.25753 0.26332 0.27625 0.28158 0.28645 0.29641 0.30150 0.30957 0.31273 0.31786 0.32453 0.33537 0.34360 0.34798 0.35188 0.35759 0.36725 0.37497 0.38332 0.38537 0.39678 0.40075 0.40584 0.41383 0.43803 0.45118 0.46163 0.47220 0.48213 0.49238 0.51077 0.51731 0.52159 0.53756 0.54336 0.54893 0.55783 0.56705 0.57512 0.58105 0.58919 0.61670 0.62139 0.62592 0.63867 0.65086 0.65463 0.67602 0.69686 0.71231 0.71960 0.72934 0.75520 0.75813 0.76111 0.77723 0.78724 0.80937 0.81154 0.83726 0.84896 0.86284 0.88240 0.90211 0.91535 0.93064 0.93855 0.94121 0.95706 0.97307 0.98223 1.00344 1.02912 1.05394 1.08347 1.09544 1.11479 1.13823 1.14557 1.15699 1.16697 1.19295 1.23262 1.27769 1.31293 1.35606 1.39977 1.41175 1.55532 1.57982 1.65941 1.72006 1.72640 1.74638 22.19992 22.40941 22.44140 22.49749 22.53290 22.53741 22.55750 22.59984 22.65153 22.67530 22.70167 22.72489 22.76466 31.31108 31.32902 41.43862 41.44308 41.47845 41.50204 41.53712 41.54147 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 O O O O O O N N C C C C C C C C C C C C C H H H H H H H H -0.194650 -0.273169 -0.187930 -0.174646 -0.208424 -0.182768 0.018112 0.048612 0.392524 0.116525 0.295007 0.147684 0.067535 -0.369841 -0.429001 -0.363137 -0.410093 0.233009 -0.356834 0.265891 -0.512905 0.285403 0.247676 0.274923 0.295706 0.258105 0.254220 0.215198 0.247269 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 O O O O O O N N C C C C C C C C C C C C C -0.194650 -0.273169 -0.187930 -0.174646 -0.208424 -0.182768 0.018112 0.048612 0.392524 0.116525 0.295007 0.147684 0.067535 -0.084438 -0.181325 -0.088214 -0.114387 0.233009 -0.098729 0.265891 0.203782 0.00000 -1.58486794e+00 -1.54685681e+00 4.16121591e-01 3.59111968e+02 3.97488832e+00 1.97710840e+02 -2.23420050e+00 9.08066310e-01 8.09528562e+01 -7.7177 0.0002 0.0008 0.0009 3.2482 4.6327 39.2296 42.8534 56.5220 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 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 39.2231 42.8511 56.5165 71.1001 84.2392 105.1936 119.8164 141.1314 159.6235 176.8623 189.4326 235.6070 254.1913 266.5070 289.5715 338.1621 366.9289 399.0541 406.6888 438.1922 459.9639 513.9245 523.2798 554.8061 563.6525 584.9776 609.4315 639.9891 655.9841 677.8398 682.7315 709.1980 732.2566 749.0582 784.2114 795.5568 824.0471 833.7899 858.1225 877.5100 900.7722 912.5649 965.0221 967.7905 989.9769 1021.5340 1088.6609 1106.6436 1114.6521 1146.9306 1157.8552 1177.1281 1207.4069 1219.7118 1227.7875 1251.6484 1268.1761 1278.6244 1354.1220 1358.2279 1373.2395 1381.7406 1409.4783 1426.2604 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