Gaussian 09 GINC-KIMIK2107 CBGUSER 000105022 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:14,15,17,18,11,13,19,20,9,10,7,8,12,16,5,6,4,1,2,3/E:(19,20)/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/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s5;s6;s7;s4s7;s8s11;s9;s10s14;s1s8;s9;s10;s12s17;s16s18;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26501.inp" -scrdir="/scratch/" chk=000105022.chk nprocshared=8 mem=21GB #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 000105022 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 20 16 29 4 4 12 6 7 9 8 10 11 12 13 16 14 17 15 18 13 21 19 22 15 23 24 20 19 25 20 26 27 28 1.3656 0.9696 1.2518 1.2518 1.4262 1.417 1.4144 1.4144 1.4143 1.4144 1.4014 1.4025 1.4014 1.4026 1.4013 1.4025 1.4015 1.4025 1.3962 1.0753 1.3939 1.0868 1.3963 1.0882 1.0882 1.3938 1.3938 1.0881 1.3937 1.088 1.0873 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 2 2 3 6 6 7 5 5 8 5 5 11 6 6 13 5 5 14 6 6 15 7 7 13 4 4 7 8 8 11 9 9 15 10 10 14 1 1 8 9 9 19 10 10 20 12 12 17 16 16 18 1 4 4 4 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 29 3 12 12 7 9 9 8 10 10 11 12 12 13 16 16 14 17 17 15 18 18 13 21 21 7 19 19 11 22 22 15 23 23 14 24 24 8 20 20 19 25 25 20 26 26 17 27 27 18 28 28 110.3873 122.5195 118.7381 118.7423 119.985 119.9872 120.0277 119.9844 119.985 120.0306 119.2273 119.3004 121.4723 119.2357 119.2995 121.4648 119.2299 119.2994 121.4707 119.2284 119.3004 121.4711 120.7904 129.7786 109.4302 122.1504 117.2619 120.5877 120.7772 122.2165 116.9986 120.7851 120.5372 118.6777 120.7843 120.5291 118.6867 121.4527 117.9665 120.5808 120.5896 120.5485 118.8619 120.5849 120.5952 118.8199 120.1951 122.5848 117.2201 120.2038 120.3154 119.4808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 12 12 5 5 11 11 6 6 16 16 6 6 13 13 5 5 17 17 5 5 14 14 6 6 18 18 6 6 15 15 7 7 21 21 4 4 7 7 9 9 23 23 1 1 8 8 9 9 25 25 10 10 26 26 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 16 16 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 19 19 19 19 20 20 20 20 8 20 7 19 7 19 8 10 8 10 11 12 11 12 14 17 14 17 13 16 13 16 15 18 15 18 13 21 13 21 4 19 4 19 11 22 11 22 1 20 1 20 15 23 15 23 19 25 19 25 14 24 14 24 20 26 20 26 8 22 8 22 17 27 17 27 10 24 10 24 18 28 18 28 12 27 12 27 16 28 16 28 28.3724 -151.6562 179.9896 -0.0104 -0.0157 179.9843 0.0093 179.9906 -179.9953 -0.014 -0.0047 179.9953 180.0 0.0 0.0047 -179.9953 180.0 0.0 -0.0093 179.9906 -179.9906 0.0093 0.0186 -179.9952 179.9999 -0.0139 0.0 179.6603 180.0 -0.3397 180.0 0.0 0.0 180.0 0.0046 -178.9547 -179.9952 1.0455 179.9755 0.0048 -0.0247 -179.9953 0.0 180.0 180.0 0.0 0.0 180.0 180.0 0.0 -0.014 179.9908 -179.9999 0.0049 0.0045 -179.9907 179.9904 -0.0048 0.0 179.0119 -179.7231 -0.7113 180.0 0.0063 0.0 -179.9937 0.0048 180.0 -179.9952 0.0 -179.986 0.0236 -0.0143 179.9952 0.0 179.9941 180.0 -0.0059 0.0096 -179.9999 -179.9951 -0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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= 9591 NPrTT= 50533 LenC2= 8646 LenP2D= 29250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.29D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00469 0.01105 0.01349 0.01873 0.01905 0.01932 0.01969 0.02001 0.02002 0.02013 0.02038 0.02064 0.02085 0.02087 0.02093 0.02096 0.02110 0.02110 0.02112 0.02114 0.02138 0.02140 0.02170 0.02171 0.02236 0.09395 0.13801 0.15923 0.15999 0.16000 0.16001 0.16003 0.16021 0.16118 0.16229 0.22373 0.22554 0.22602 0.22770 0.24069 0.24487 0.24583 0.24720 0.24923 0.24999 0.25069 0.25864 0.26613 0.33252 0.35022 0.35023 0.35037 0.35048 0.35115 0.35180 0.35188 0.36228 0.36665 0.38522 0.40505 0.40810 0.41703 0.42221 0.43101 0.43622 0.44162 0.44344 0.44562 0.44844 0.45167 0.45428 0.45552 0.45738 0.46153 0.46424 0.49011 0.51824 0.53409 0.77951 0.80750 0.84781 RFO step: Lambda=-1.08228058D-07. 1 2 0.00058675 0.00000020 0.00000031 0.00000029 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 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 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 2.63856 1.86916 2.45189 2.45310 2.79417 2.72507 2.74686 2.73347 2.72224 2.72650 2.73547 2.71804 2.71621 2.70684 2.72298 2.69030 2.72045 2.69126 2.61782 2.05697 2.68138 2.07621 2.61678 2.06990 2.07122 2.67042 2.63773 2.06948 2.64927 2.07043 2.06390 2.06599 1.96137 2.12825 2.05740 2.09753 2.10395 2.07348 2.10575 2.09662 2.09639 2.09017 2.05322 2.04515 2.18481 2.06223 2.07298 2.14798 2.09263 2.08050 2.11005 2.08457 2.07970 2.11892 2.11642 2.06714 2.09963 2.15833 2.00401 2.12084 2.13393 2.10551 2.04375 2.11010 2.06673 2.10636 2.10920 2.07021 2.10377 2.15382 2.01549 2.11388 2.10865 2.08181 2.09272 2.11744 2.07836 2.08738 2.10548 2.05894 2.11876 2.09221 2.06631 2.12467 0.00043 -3.14099 3.12791 -0.01376 -0.01424 3.12727 -0.00047 3.14115 3.14110 -0.00047 0.00107 3.14084 -3.14049 -0.00073 0.00061 -3.14073 -3.14101 0.00084 -0.00073 3.14123 3.14084 -0.00039 0.00009 3.14155 -3.14148 -0.00002 -0.00049 -3.14141 -3.14009 0.00217 3.14146 -0.00005 -0.00212 3.13956 0.00135 -3.14039 -3.14062 0.00083 -3.14079 0.00062 0.00118 -3.14059 -0.00037 3.14154 3.14096 -0.00032 -0.00015 3.14130 -3.14148 -0.00003 0.00015 -3.14159 -3.14130 0.00015 0.00022 -3.14154 -3.14151 -0.00009 -0.00074 3.14099 3.14017 -0.00128 -3.14078 0.00083 0.00073 -3.14085 -0.00001 -3.14146 3.14125 -0.00019 3.14100 -0.00034 -0.00043 3.14142 -0.00063 3.14095 3.14111 -0.00050 0.00000 3.14133 -3.14142 -0.00010 0.00003 -0.00001 -0.00002 -0.00009 0.00000 -0.00002 -0.00004 -0.00006 -0.00003 -0.00003 0.00001 -0.00009 -0.00003 -0.00007 -0.00001 -0.00004 -0.00002 -0.00006 -0.00006 0.00000 -0.00003 0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00004 0.00005 -0.00005 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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 0.00004 -0.00002 0.00005 -0.00001 0.00003 -0.00006 -0.00003 0.00000 -0.00003 0.00000 -0.00006 -0.00007 0.00000 0.00005 -0.00001 -0.00007 0.00000 -0.00009 -0.00008 0.00001 -0.00012 -0.00001 -0.00004 0.00000 0.00000 -0.00010 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00014 0.00000 -0.00002 0.00003 -0.00004 0.00003 0.00001 0.00001 0.00001 -0.00002 0.00006 -0.00010 0.00004 0.00001 -0.00005 0.00004 -0.00005 0.00003 0.00002 -0.00004 0.00003 0.00001 -0.00002 -0.00021 0.00023 -0.00013 -0.00001 0.00014 -0.00001 0.00000 0.00000 0.00002 -0.00009 0.00007 0.00002 -0.00008 0.00006 0.00004 -0.00009 0.00005 -0.00003 0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00005 0.00011 -0.00003 0.00005 -0.00002 0.00078 0.00064 -0.00005 0.00002 0.00010 0.00017 0.00002 0.00009 0.00000 0.00006 -0.00038 -0.00025 -0.00035 -0.00022 0.00001 0.00005 -0.00001 0.00002 0.00035 0.00019 0.00028 0.00012 -0.00009 -0.00008 -0.00002 -0.00001 0.00037 0.00034 0.00023 0.00020 0.00034 0.00027 0.00049 0.00041 -0.00036 -0.00046 -0.00020 -0.00030 -0.00032 -0.00017 -0.00048 -0.00033 -0.00007 -0.00007 -0.00010 -0.00010 0.00014 0.00009 0.00018 0.00012 0.00003 0.00008 0.00002 0.00007 -0.00006 -0.00006 -0.00005 -0.00004 0.00000 0.00009 0.00003 0.00013 -0.00019 -0.00014 -0.00012 -0.00007 0.00004 -0.00001 0.00004 -0.00001 0.00024 0.00022 0.00010 0.00009 -0.00010 -0.00014 -0.00004 -0.00009 0.00001 0.00003 0.00001 0.00003 0.00006 0.00001 -0.00004 -0.00010 0.00003 0.00000 -0.00003 -0.00011 -0.00005 -0.00006 0.00010 -0.00008 -0.00009 -0.00020 0.00000 -0.00005 -0.00002 -0.00006 -0.00005 -0.00002 0.00003 0.00003 -0.00003 -0.00001 0.00000 0.00005 -0.00001 -0.00002 0.00003 -0.00001 -0.00003 -0.00004 0.00013 -0.00025 0.00016 0.00008 -0.00002 0.00000 0.00002 -0.00004 0.00001 0.00002 0.00002 -0.00003 0.00001 0.00011 0.00001 -0.00012 0.00000 0.00004 -0.00004 -0.00002 0.00002 -0.00001 -0.00001 -0.00011 0.00012 0.00001 -0.00003 0.00002 -0.00005 -0.00002 0.00007 0.00000 -0.00004 0.00004 0.00000 -0.00005 0.00005 -0.00010 0.00009 0.00000 -0.00003 0.00000 0.00003 -0.00007 0.00004 0.00003 -0.00002 -0.00007 0.00008 0.00001 -0.00003 0.00002 -0.00086 -0.00077 0.00022 0.00030 -0.00008 0.00000 0.00004 0.00002 0.00007 0.00005 -0.00025 -0.00014 -0.00028 -0.00017 -0.00005 -0.00004 -0.00002 -0.00001 0.00024 0.00010 0.00026 0.00012 -0.00002 0.00004 -0.00004 0.00002 0.00017 0.00024 0.00006 0.00013 0.00033 0.00024 0.00044 0.00035 -0.00032 -0.00043 -0.00017 -0.00029 -0.00011 -0.00021 -0.00026 -0.00036 0.00003 0.00000 0.00001 -0.00002 0.00013 0.00014 0.00015 0.00015 -0.00001 -0.00002 -0.00007 -0.00008 -0.00007 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0.00007 0.00011 0.00007 0.00011 -0.00062 -0.00039 -0.00063 -0.00039 -0.00004 0.00001 -0.00004 0.00001 0.00058 0.00029 0.00054 0.00025 -0.00011 -0.00004 -0.00006 0.00001 0.00054 0.00058 0.00029 0.00033 0.00067 0.00051 0.00093 0.00076 -0.00068 -0.00089 -0.00038 -0.00059 -0.00043 -0.00038 -0.00074 -0.00069 -0.00004 -0.00007 -0.00009 -0.00012 0.00028 0.00023 0.00033 0.00028 0.00003 0.00006 -0.00005 -0.00001 -0.00013 -0.00005 -0.00006 0.00002 0.00011 0.00032 0.00007 0.00028 -0.00039 -0.00030 -0.00024 -0.00014 0.00005 0.00001 0.00008 0.00004 0.00031 0.00023 0.00026 0.00019 -0.00017 -0.00027 -0.00012 -0.00022 0.00000 0.00008 -0.00008 0.00000 2.63866 1.86916 2.45189 2.45298 2.79423 2.72501 2.74680 2.73336 2.72215 2.72645 2.73552 2.71790 2.71612 2.70669 2.72297 2.69017 2.72043 2.69111 2.61770 2.05696 2.68129 2.07624 2.61671 2.06989 2.07121 2.67036 2.63775 2.06946 2.64930 2.07042 2.06387 2.06595 1.96135 2.12800 2.05754 2.09764 2.10389 2.07351 2.10578 2.09659 2.09642 2.09018 2.05330 2.04503 2.18486 2.06234 2.07294 2.14790 2.09258 2.08057 2.11003 2.08451 2.07975 2.11892 2.11638 2.06682 2.09998 2.15821 2.00397 2.12100 2.13387 2.10550 2.04382 2.11012 2.06659 2.10647 2.10922 2.07008 2.10388 2.15376 2.01549 2.11394 2.10859 2.08183 2.09277 2.11737 2.07842 2.08739 2.10541 2.05883 2.11895 2.09219 2.06633 2.12467 0.00036 -3.14111 3.12807 -0.01344 -0.01423 3.12744 -0.00040 3.14126 3.14117 -0.00035 0.00045 3.14045 -3.14112 -0.00112 0.00056 -3.14072 -3.14105 0.00085 -0.00015 3.14152 3.14138 -0.00015 -0.00001 3.14151 -3.14154 -0.00001 0.00005 -3.14083 -3.13980 0.00250 -3.14105 0.00046 -0.00119 3.14032 0.00067 -3.14128 -3.14100 0.00024 -3.14122 0.00024 0.00044 -3.14128 -0.00041 3.14147 3.14087 -0.00044 0.00012 3.14153 -3.14116 0.00025 0.00018 -3.14152 -3.14134 0.00014 0.00009 -3.14159 -3.14157 -0.00007 -0.00063 3.14131 3.14024 -0.00101 -3.14118 0.00053 0.00049 -3.14099 0.00003 -3.14145 3.14133 -0.00015 3.14130 -0.00011 -0.00017 -3.14158 -0.00079 3.14068 3.14099 -0.00072 0.00000 3.14141 -3.14151 -0.00010 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000020 0.003578 0.000587 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.253398e-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 1 1 2 3 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 16 17 17 18 18 19 20 16 29 4 4 12 6 7 9 8 10 11 12 13 16 14 17 15 18 13 21 19 22 15 23 24 20 19 25 20 26 27 28 1.3963 0.9891 1.2975 1.2981 1.4786 1.442 1.4536 1.4465 1.4405 1.4428 1.4475 1.4383 1.4374 1.4324 1.4409 1.4236 1.4396 1.4242 1.3853 1.0885 1.4189 1.0987 1.3847 1.0953 1.096 1.4131 1.3958 1.0951 1.4019 1.0956 1.0922 1.0933 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 16 2 2 3 6 6 7 5 5 8 5 5 11 6 6 13 5 5 14 6 6 15 7 7 13 4 4 7 8 8 11 9 9 15 10 10 14 1 1 8 9 9 19 10 10 20 12 12 17 16 16 18 1 4 4 4 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 29 3 12 12 7 9 9 8 10 10 11 12 12 13 16 16 14 17 17 15 18 18 13 21 21 7 19 19 11 22 22 15 23 23 14 24 24 8 20 20 19 25 25 20 26 26 17 27 27 18 28 28 112.3781 121.94 117.8805 120.1795 120.5477 118.8015 120.6508 120.1276 120.1145 119.7579 117.641 117.1783 125.1806 118.1568 118.7732 123.07 119.8991 119.2037 120.8972 119.4369 119.1577 121.4053 121.2617 118.4383 120.3 123.6632 114.8215 121.5153 122.2651 120.6368 117.0981 120.8996 118.4146 120.6858 120.8484 118.6143 120.5373 123.405 115.4788 121.1162 120.8168 119.2791 119.9042 121.3203 119.0814 119.5983 120.6352 117.9686 121.3962 119.8746 118.391 121.7343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 29 29 2 2 3 3 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 5 5 12 12 5 5 11 11 6 6 16 16 6 6 13 13 5 5 17 17 5 5 14 14 6 6 18 18 6 6 15 15 7 7 21 21 4 4 7 7 9 9 23 23 1 1 8 8 9 9 25 25 10 10 26 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 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 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 16 16 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 14 14 14 14 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 19 19 19 19 15 15 15 15 20 20 20 20 19 19 19 19 20 20 20 8 20 7 19 7 19 8 10 8 10 11 12 11 12 14 17 14 17 13 16 13 16 15 18 15 18 13 21 13 21 4 19 4 19 11 22 11 22 1 20 1 20 15 23 15 23 19 25 19 25 14 24 14 24 20 26 20 26 8 22 8 22 17 27 17 27 10 24 10 24 18 28 18 28 12 27 12 27 16 28 16 0.0249 -179.9654 179.2159 -0.7887 -0.8159 179.1794 -0.0267 179.9747 179.9718 -0.0268 0.0615 179.9567 -179.937 -0.0418 0.0347 -179.9504 -179.9668 0.0481 -0.0417 179.979 179.9568 -0.0225 0.0053 179.9974 -179.9933 -0.0012 -0.0279 -179.9895 -179.9138 0.1246 -180.0076 -0.0026 -0.1212 179.8837 0.0773 -179.9309 -179.9443 0.0474 -179.9541 0.0357 0.0677 -179.9425 -0.0213 179.997 179.9636 -0.0181 -0.0088 179.9834 -179.9937 -0.0016 0.0088 -179.9996 -179.9831 0.0085 0.0129 -179.9969 -179.9952 -0.005 -0.0423 179.9656 179.9186 -0.0734 -179.9537 0.0473 0.0418 -179.9572 -0.0008 -179.9922 179.9805 -0.0109 179.9659 -0.0195 -0.0246 -180.01 -0.0358 179.9632 179.9721 -0.0289 -0.0001 179.9848 -179.9903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 AuxInfo=1/0/N:14,15,17,18,11,13,19,20,9,10,7,8,12,16,5,6,4,1,2,3/E:(19,20)/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/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s5;s6;s7;s4s7;s8s11;s9;s10s14;s1s8;s9;s10;s12s17;s16s18;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.384048 0.000000 6.638639 2.195153 0.000000 7.135457 1.251779 1.251792 0.000000 4.865957 4.736659 4.187149 3.755158 0.000000 3.692294 6.012620 5.101060 4.927309 1.417009 0.000000 5.088870 3.594231 2.775929 2.475846 1.414378 2.451869 0.000000 2.414775 6.349616 4.966205 5.143953 2.451793 1.414300 2.830695 0.000000 6.122481 4.926785 4.989363 4.233549 1.414423 2.451935 2.450156 3.743821 0.000000 4.173509 7.188412 6.469270 6.184980 2.451869 1.414378 3.743840 2.450084 2.830817 0.000000 4.242827 4.143080 2.537804 2.893079 2.428958 2.806814 1.401358 2.432259 3.723772 4.221190 0.000000 6.466246 2.306029 2.306090 1.426203 2.430835 3.727536 1.402480 4.233108 2.808541 4.882698 2.446006 0.000000 2.846820 5.538950 3.847683 4.289299 2.806918 2.429024 2.432389 1.401391 4.221340 3.723794 1.396248 3.721801 0.000000 6.401390 6.299014 6.365426 5.634866 2.428999 2.806944 3.723750 4.221243 1.401321 2.432461 4.857913 4.209765 5.054701 0.000000 5.574961 7.293366 6.991685 6.463785 2.806885 2.429055 4.221261 3.723778 2.432356 1.401454 5.054605 5.058773 4.858035 1.396319 0.000000 1.365642 7.737343 6.251278 6.519960 3.727562 2.430845 4.233212 1.402584 4.882775 2.808533 3.721761 5.635558 2.446036 5.058870 4.209888 0.000000 7.296671 4.064096 4.719148 3.696690 2.430845 3.727562 2.808533 4.882633 1.402463 4.233212 4.209792 2.416563 5.058821 2.445939 3.721769 6.131846 0.000000 3.646067 8.430026 7.485355 7.358063 3.727536 2.430835 4.882698 2.808541 4.233230 1.402480 5.058721 6.131806 4.209835 3.721884 2.446076 2.416563 5.635558 0.000000 7.442532 2.670284 3.545493 2.407916 2.804136 4.221145 2.428841 5.077933 2.428812 5.078010 3.717712 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1.298122 0.000000 4.986535 4.844956 4.373680 3.860912 0.000000 3.778199 6.171499 5.347797 5.081958 1.442045 0.000000 5.250049 3.715330 2.929473 2.571535 1.453577 2.514580 0.000000 2.490690 6.572417 5.256697 5.345020 2.498002 1.440547 2.903891 0.000000 6.249935 4.993711 5.160939 4.321853 1.446490 2.486304 2.519729 3.809014 0.000000 4.239424 7.341262 6.732422 6.347718 2.499793 1.442804 3.832351 2.494005 2.862894 0.000000 4.370624 4.383546 2.796450 3.092314 2.482060 2.858353 1.447550 2.472028 3.818209 4.301136 0.000000 6.675050 2.379918 2.408573 1.478609 2.468114 3.800383 1.438326 4.340437 2.848192 4.967344 2.561904 0.000000 2.985680 5.764812 4.115067 4.476260 2.842688 2.468869 2.468948 1.437354 4.289053 3.792917 1.385291 3.813048 0.000000 6.515220 6.393052 6.584361 5.762177 2.499314 2.859541 3.833006 4.299931 1.440937 2.456488 4.980797 4.289129 5.149657 0.000000 5.678770 7.407973 7.238384 6.607449 2.873841 2.489123 4.327372 3.805479 2.458281 1.439599 5.167747 5.138960 4.957844 1.384742 0.000000 1.396266 7.997302 6.586344 6.758326 3.795816 2.472524 4.336062 1.432396 4.958510 2.846139 3.791800 5.771894 2.522823 5.132285 4.285728 0.000000 7.460117 4.079477 4.842164 3.746260 2.475602 3.784679 2.882158 4.973354 1.423643 4.286537 4.328237 2.445438 5.147297 2.491952 3.757583 6.236106 0.000000 3.672396 8.620131 7.784079 7.553041 3.792920 2.472275 4.986850 2.851680 4.287003 1.424156 5.142953 6.240948 4.288593 3.760749 2.497469 2.436377 5.710641 0.000000 7.638336 2.684762 3.639169 2.441541 2.845198 4.286828 2.493146 5.182566 2.451756 5.143399 3.848360 1.418927 4.960541 3.770512 4.909876 6.570129 1.395826 6.534155 0.000000 2.375719 8.909397 7.729195 7.733347 4.298583 2.856551 5.194114 2.478052 5.150168 2.463609 4.950017 6.580207 3.809668 4.920038 3.783510 1.413123 6.542105 1.401935 7.142856 0.000000 5.023826 4.040165 2.050006 2.768327 3.465587 3.946855 2.186535 3.456095 4.698012 5.389637 1.088503 2.803133 2.150678 5.952874 6.229895 4.671441 4.970636 6.204168 4.212570 5.918079 0.000000 2.700401 6.398887 4.482975 5.103143 3.940850 3.474818 3.444095 2.209658 5.387320 4.696429 2.124316 4.683376 1.098683 6.227316 5.950630 2.790521 6.212321 4.956212 5.926164 4.196245 2.435238 0.000000 7.591715 6.781597 7.286790 6.334587 3.480831 3.954713 4.702491 5.395180 2.185901 3.454840 5.949775 4.906310 6.214155 1.095344 2.159952 6.202977 2.705547 4.654351 4.097042 5.898960 6.871621 7.299351 0.000000 6.263669 8.444061 8.333444 7.682895 3.969773 3.474302 5.423336 4.678089 3.456207 2.187479 6.232577 6.209227 5.927359 2.158966 1.096042 4.908450 4.648353 2.718449 5.886796 4.116228 7.303190 6.871587 2.500627 0.000000 8.409355 4.695162 5.781554 4.602973 3.467134 4.662779 3.977273 5.941916 2.179682 4.915703 5.423267 3.436738 6.213902 2.713760 4.093566 7.135185 1.095122 6.320833 2.161432 7.294532 6.051990 7.288118 2.465017 4.799791 0.000000 4.539107 9.518212 8.808329 8.504380 4.674053 3.462789 5.959381 3.947306 4.919232 2.178401 6.212247 7.142099 5.384184 4.099632 2.720398 3.427844 6.322535 1.095627 7.288084 2.164054 7.281408 6.037251 4.810242 2.480275 6.788003 0.000000 8.679213 2.259361 3.876443 2.579609 3.936950 5.378775 3.463811 6.243739 3.449910 6.212773 4.717042 2.158653 5.922285 4.663797 5.887760 7.643302 2.174749 7.612451 1.092171 8.234949 4.898992 6.833224 4.808302 6.815451 2.510828 8.341151 0.000000 2.551149 9.967760 8.703288 8.773418 5.391534 3.949493 6.254526 3.454511 6.221309 3.462784 5.908524 7.653918 4.679129 5.900448 4.679325 2.159018 7.621812 2.184724 8.236035 1.093276 6.823703 4.880965 6.831048 4.831349 8.349209 2.518229 9.328102 0.000000 0.989119 8.269228 6.428679 6.972647 5.004828 4.000689 4.987245 2.576832 6.372021 4.749143 3.897049 6.361217 2.551070 6.843866 6.173264 1.994871 7.462088 4.422347 7.457442 3.235025 4.378735 1.953437 7.937460 6.874686 8.471860 5.370190 8.451036 3.529800 0.000000 0.6352923 0.2627117 0.1858564 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= 211 211 211 211 212 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 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= 9591 NPrTT= 50533 LenC2= 8590 LenP2D= 28914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.945502484858 -894.068153951450 -0.122651466592 -894.176397273455 -0.108243322005 -892.624244634426 1.552152639029 -894.157054434784 -1.532809800357 -894.289567934393 -0.132513499610 -894.321322892004 -0.031754957610 -894.323246779527 -0.001923887523 -894.324194627392 -0.000947847866 -894.324279479959 -0.000084852566 -894.324298326443 -0.000018846485 -894.324307008655 -0.000008682212 -894.324071826486 0.000235182169 -894.324071924998 -0.000000098513 -894.324072071546 -0.000000146548 -894.324072239584 -0.000000168037 -894.324072273053 -0.000000033469 -894.324072278920 -0.000000005867 -894.324072279129 -0.000000000209 -894.324072279226 -0.000000000096 -894.324072279238 -0.000000000013 -894.324072279 21 8.917790208533e+02 -4.967027655245e+03 1.740478801460e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 2818572288 MDV= 2533483801 LenX= 2533483801 LenY= 2533435836 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.02812668e+00 1.12818769e+00 2.95595662e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.022098008 -0.011656608 -0.002370561 0.054323099 0.021774673 -0.000022330 0.001663743 -0.057133487 0.000104653 -0.013030970 0.012559141 0.000011297 -0.006902821 -0.004628875 0.000210096 0.005794617 -0.000156746 0.000175225 0.013750789 -0.010037336 -0.000038275 -0.004840504 0.001079743 0.000806653 0.007920319 0.003371446 -0.000036944 -0.008794521 -0.002276266 -0.000090954 -0.048929716 -0.045566833 0.000437323 0.000991192 0.018128514 -0.000051882 0.023371218 0.002193513 -0.000321651 -0.032166009 0.017263453 0.000023152 0.020615361 0.028844947 0.000134351 -0.007753412 0.009709177 0.001586559 0.013456035 0.001417062 -0.000017503 -0.011299630 -0.003166208 -0.001120057 0.006005055 0.022671638 0.000015976 -0.014794467 0.005042190 -0.003093662 0.016716295 0.007406536 -0.000096467 -0.002206904 -0.006186667 -0.001161495 0.003702375 0.003959235 -0.000010139 -0.005324970 0.002023505 -0.000018223 -0.000681537 0.004890996 -0.000032155 -0.002084679 0.004833452 0.000267475 0.005265418 -0.006372222 0.000003119 -0.003552779 -0.004612739 0.000368017 0.010885410 -0.015375234 0.004338400 0.057133487 0.014549494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -894.355593374853 -894.355629550649 -0.000036175797 -894.355518707605 0.000110843044 -894.355496151821 0.000022555784 -894.355518549118 -0.000022397297 -894.355519931097 -0.000001381980 -894.355519981850 -0.000000050753 -894.355520003177 -0.000000021327 -894.355520003774 -0.000000000597 -894.355520004079 -0.000000000305 -894.355520004121 -0.000000000042 -894.355520004 11 8.901645116630e+02 -4.902309480445e+03 1.709104132904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290340108. IVT= 164232 IEndB= 164232 NGot= 2818572288 MDV= 2533483801 LenX= 2533483801 LenY= 2533435836 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= 23871 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 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 -18.822340 -18.787556 -18.786275 -14.200701 -9.998881 -9.974155 -9.956323 -9.948052 -9.945973 -9.945837 -9.945231 -9.939572 -9.938843 -9.935499 -9.932985 -9.932168 -9.929601 -9.929480 -9.928004 -9.924392 -1.095463 -1.002134 -0.938036 -0.839924 -0.805569 -0.781473 -0.761045 -0.730335 -0.706194 -0.698977 -0.683709 -0.639086 -0.603595 -0.594805 -0.586098 -0.560014 -0.528940 -0.515432 -0.495033 -0.489896 -0.472441 -0.469950 -0.457182 -0.442504 -0.432602 -0.418268 -0.415031 -0.406341 -0.400919 -0.400758 -0.383324 -0.372520 -0.371367 -0.362821 -0.357640 -0.340762 -0.334521 -0.322066 -0.315399 -0.314267 -0.285548 -0.263751 -0.256009 -0.253579 -0.246465 -0.235698 -0.224598 -0.200120 -0.136522 -0.092053 -0.077648 -0.063564 -0.034833 -0.005832 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13230 0.85943 0.94967 0.89628 1.16787 0.98621 1.30221 0.37968 0.20807 0.51702 1.13275 0.85884 0.98934 0.93146 0.94313 1.29252 1.05339 0.23127 0.40546 0.38005 1.13273 0.85886 0.98715 0.93325 1.36172 0.87904 1.05463 0.44258 0.19121 0.38918 1.15967 0.83047 0.89225 0.65300 0.97647 0.95955 0.96893 0.11990 0.10750 0.31537 1.17431 0.81366 0.74504 0.53114 0.91534 0.91410 0.78171 -0.10052 -0.04531 0.22293 1.17430 0.81366 0.74581 0.51507 0.91911 0.91499 0.78295 -0.05901 -0.03306 0.21291 1.17435 0.81378 0.75311 0.46740 0.90291 0.92894 0.76889 -0.19912 -0.11939 0.20933 1.17425 0.81384 0.74584 0.44422 0.90415 0.92182 0.81392 -0.08969 -0.40304 0.23360 1.17436 0.81377 0.75811 0.44587 0.93394 0.91678 0.75253 -0.08199 -0.41017 0.20097 1.17430 0.81383 0.75221 0.44036 0.91930 0.91659 0.78785 -0.25150 -0.24906 0.20854 1.17436 0.81393 0.75122 0.58227 0.95187 0.92704 0.73987 0.16788 0.15233 0.22052 1.17434 0.81385 0.75514 0.42101 0.84448 0.87353 0.85861 -0.12163 -0.06029 0.23202 1.17435 0.81397 0.74735 0.56298 0.93165 0.92508 0.76154 0.15475 0.08599 0.25924 1.17435 0.81398 0.74848 0.57376 0.92374 0.93333 0.76648 0.15485 0.15671 0.24891 1.17439 0.81394 0.75253 0.57900 0.94690 0.92202 0.74110 0.20782 0.10077 0.24157 1.17445 0.81384 0.77209 0.35750 0.94511 0.78586 0.79471 0.06306 0.05550 0.20190 1.17435 0.81398 0.74885 0.57710 0.91390 0.94669 0.76304 0.07822 0.20628 0.24890 1.17439 0.81397 0.75348 0.56695 0.92784 0.93722 0.74287 0.09115 0.19608 0.24332 1.17437 0.81397 0.75299 0.59620 0.97813 0.90580 0.73539 0.15807 0.11244 0.21762 1.17433 0.81408 0.74857 0.56287 0.94069 0.91375 0.78092 0.15096 0.05060 0.24374 0.50573 0.18244 0.51750 0.29437 0.51507 0.23561 0.51507 0.23756 0.51449 0.23425 0.51478 0.23535 0.50590 0.20443 0.51011 0.23064 0.48215 0.14737 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 N C C C C C C C C C C C C C C C C H H H H H H H H H -0.398739 -0.218211 -0.230363 0.016882 0.047612 0.013274 0.299807 0.441093 0.495823 0.487600 -0.481286 0.208941 -0.416903 -0.494583 -0.480036 0.035981 -0.471311 -0.447281 -0.444987 -0.380509 0.311825 0.188137 0.249327 0.247375 0.251261 0.249869 0.289662 0.259257 0.370485 0.00000 -2.14631720e+00 1.04574652e+00 -2.63812115e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.4554 2.6580 -0.0067 6.0685 -133.0687 -96.9163 -118.2466 8.3978 -0.0732 -0.1790 -16.9915 19.1609 -2.1694 8.3978 -0.0732 -0.1790 -149.2450 9.3601 -5.0926 -25.3823 83.8022 -1.7340 11.4556 -6.5963 -1.7173 0.3088 -5357.8644 -1827.3446 -125.1100 33.9243 13.1167 81.6681 7.1619 12.4694 12.7587 -1200.5862 -845.7103 -412.1136 5.6312 1.5573 -12.2898 0 -894.35552 9.427E-9 3.086E-5 -12.6327653,14.2456801,-1.6129148,6.2435219,-0.0543856,-0.1330943 C01 [X(C16H9N1O3)] -2.1463172 1.0457465 -0.0026381 @ -0.000001494 -0.000045246 -0.000017514 -0.000002186 -0.000034677 0.000012957 0.000038061 0.000091990 0.000002806 -0.000035793 -0.000039690 -0.000033711 0.000019131 0.000048861 -0.000001943 -0.000023694 -0.000000500 0.000004282 0.000057517 0.000025307 -0.000009085 -0.000001961 -0.000001389 -0.000015888 0.000037601 -0.000044321 0.000008688 -0.000040686 -0.000045489 -0.000002296 -0.000082268 -0.000073890 0.000010313 -0.000090419 0.000042307 0.000010469 0.000026065 0.000038685 0.000001157 -0.000041723 -0.000014336 -0.000002727 0.000035230 -0.000001226 0.000002094 0.000078982 0.000066556 -0.000008437 -0.000052153 0.000007850 -0.000002637 0.000043955 0.000034788 0.000001906 0.000016502 0.000009105 0.000008443 -0.000003991 -0.000032449 0.000004531 0.000035523 0.000035544 -0.000000380 -0.000001027 -0.000006629 0.000004804 0.000006875 -0.000007811 0.000007418 -0.000014263 -0.000017519 0.000002086 -0.000010342 -0.000002616 0.000011961 -0.000000037 -0.000014631 -0.000002914 -0.000010501 -0.000015817 0.000003832 0.000015238 -0.000005757 0.000000047 0.000001856 0.000002999 -0.000000263 254.17609999999985 AuxInfo=1/0/N:14,15,17,18,11,13,19,20,9,10,7,8,12,16,5,6,4,1,2,3/E:(19,20)/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/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s5;s6;s7;s4s7;s8s11;s9;s10s14;s1s8;s9;s10;s12s17;s16s18;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000105022 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C16H9NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:14,15,17,18,11,13,19,20,9,10,7,8,12,16,5,6,4,1,2,3/E:(19,20)/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/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s5;s6;s7;s4s7;s8s11;s9;s10s14;s1s8;s9;s10;s12s17;s16s18;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6939.inp" -scrdir="/scratch/" chk=000105022-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000105022 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 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| 0.000092 0.000033 0.027122 0.003911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.828019e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1408.6852832883 218 516 218 68 68 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 0 254.17609999999985 AuxInfo=1/0/N:14,15,17,18,11,13,19,20,9,10,7,8,12,16,5,6,4,1,2,3/E:(19,20)/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/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s5;s6;s7;s4s7;s8s11;s9;s10s14;s1s8;s9;s10;s12s17;s16s18;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.741898 0.000000 7.055877 2.269507 0.000000 7.458306 1.297482 1.298122 0.000000 4.986536 4.844957 4.373680 3.860912 0.000000 3.778199 6.171500 5.347798 5.081959 1.442046 0.000000 5.250049 3.715330 2.929473 2.571535 1.453577 2.514581 0.000000 2.490690 6.572416 5.256697 5.345020 2.498003 1.440548 2.903890 0.000000 6.249935 4.993711 5.160939 4.321853 1.446489 2.486304 2.519729 3.809013 0.000000 4.239424 7.341263 6.732423 6.347718 2.499793 1.442804 3.832352 2.494005 2.862894 0.000000 4.370624 4.383546 2.796450 3.092314 2.482060 2.858353 1.447549 2.472027 3.818208 4.301137 0.000000 6.675050 2.379918 2.408573 1.478609 2.468114 3.800383 1.438326 4.340436 2.848192 4.967344 2.561903 0.000000 2.985681 5.764812 4.115068 4.476260 2.842688 2.468869 2.468947 1.437353 4.289053 3.792917 1.385291 3.813047 0.000000 6.515220 6.393053 6.584362 5.762178 2.499314 2.859540 3.833007 4.299932 1.440938 2.456488 4.980797 4.289130 5.149657 0.000000 5.678770 7.407974 7.238385 6.607449 2.873841 2.489123 4.327372 3.805479 2.458282 1.439599 5.167747 5.138960 4.957845 1.384742 0.000000 1.396266 7.997302 6.586344 6.758326 3.795816 2.472524 4.336062 1.432396 4.958510 2.846139 3.791800 5.771893 2.522822 5.132285 4.285729 0.000000 7.460117 4.079478 4.842165 3.746260 2.475601 3.784679 2.882158 4.973354 1.423643 4.286536 4.328236 2.445438 5.147296 2.491952 3.757583 6.236106 0.000000 3.672395 8.620131 7.784080 7.553042 3.792921 2.472275 4.986850 2.851680 4.287004 1.424156 5.142953 6.240948 4.288593 3.760749 2.497470 2.436377 5.710641 0.000000 7.638336 2.684762 3.639169 2.441541 2.845198 4.286828 2.493147 5.182566 2.451756 5.143399 3.848359 1.418927 4.960540 3.770513 4.909877 6.570129 1.395826 6.534156 0.000000 2.375719 8.909398 7.729196 7.733348 4.298584 2.856551 5.194114 2.478053 5.150168 2.463610 4.950017 6.580207 3.809668 4.920038 3.783510 1.413124 6.542105 1.401935 7.142856 0.000000 5.023826 4.040165 2.050006 2.768327 3.465587 3.946856 2.186535 3.456094 4.698012 5.389637 1.088503 2.803132 2.150678 5.952875 6.229895 4.671441 4.970636 6.204168 4.212569 5.918079 0.000000 2.700401 6.398887 4.482975 5.103142 3.940851 3.474819 3.444095 2.209658 5.387320 4.696430 2.124316 4.683376 1.098683 6.227316 5.950631 2.790522 6.212321 4.956212 5.926164 4.196247 2.435238 0.000000 7.591715 6.781597 7.286791 6.334587 3.480830 3.954712 4.702491 5.395180 2.185901 3.454840 5.949775 4.906310 6.214154 1.095344 2.159952 6.202977 2.705547 4.654352 4.097043 5.898960 6.871621 7.299352 0.000000 6.263669 8.444061 8.333444 7.682896 3.969773 3.474301 5.423336 4.678089 3.456207 2.187478 6.232577 6.209227 5.927358 2.158966 1.096041 4.908450 4.648352 2.718449 5.886796 4.116227 7.303189 6.871587 2.500627 0.000000 8.409356 4.695162 5.781555 4.602973 3.467135 4.662780 3.977274 5.941916 2.179683 4.915704 5.423267 3.436739 6.213902 2.713761 4.093567 7.135185 1.095123 6.320834 2.161433 7.294533 6.051990 7.288119 2.465017 4.799791 0.000000 4.539107 9.518212 8.808329 8.504380 4.674053 3.462788 5.959381 3.947306 4.919232 2.178401 6.212247 7.142099 5.384183 4.099632 2.720397 3.427845 6.322534 1.095627 7.288084 2.164054 7.281408 6.037251 4.810242 2.480275 6.788003 0.000000 8.679213 2.259361 3.876442 2.579609 3.936950 5.378775 3.463811 6.243739 3.449909 6.212773 4.717041 2.158653 5.922284 4.663798 5.887760 7.643302 2.174749 7.612451 1.092171 8.234949 4.898992 6.833224 4.808302 6.815450 2.510828 8.341150 0.000000 2.551149 9.967760 8.703288 8.773418 5.391534 3.949492 6.254526 3.454511 6.221309 3.462784 5.908524 7.653918 4.679129 5.900448 4.679325 2.159018 7.621811 2.184723 8.236035 1.093275 6.823703 4.880965 6.831048 4.831348 8.349209 2.518229 9.328102 0.000000 0.989119 8.269228 6.428679 6.972646 5.004828 4.000689 4.987245 2.576832 6.372020 4.749144 3.897049 6.361216 2.551071 6.843866 6.173264 1.994871 7.462087 4.422347 7.457442 3.235026 4.378735 1.953437 7.937459 6.874686 8.471861 5.370190 8.451036 3.529800 0.000000 C16H9NO3 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 0 254.17609999999985 AuxInfo=1/0/N:14,15,17,18,11,13,19,20,9,10,7,8,12,16,5,6,4,1,2,3/E:(19,20)/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/rA:29OO1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s2s3;;s5;s5;s6;s5;s6;s7;s4s7;s8s11;s9;s10s14;s1s8;s9;s10;s12s17;s16s18;s11;s13;s14;s15;s17;s18;s19;s20;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6352923 0.2627117 0.1858564 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= 9591 NPrTT= 50533 LenC2= 8590 LenP2D= 28914. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 1.33D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 211 211 211 212 212 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -893.969541588714 -894.073893849816 -0.104352261102 -892.548828730050 1.525065119766 -894.204961190568 -1.656132460518 -894.115670958456 0.089290232112 -894.247551642487 -0.131880684031 -894.340682784681 -0.093131142194 -894.354215751100 -0.013532966419 -894.355301157323 -0.001085406223 -894.355594058477 -0.000292901154 -894.355602438350 -0.000008379873 -894.355610915115 -0.000008476765 -894.355613658542 -0.000002743426 -894.355617425902 -0.000003767361 -894.355501962886 0.000115463016 -894.355498922241 0.000003040645 -894.355502283388 -0.000003361147 -894.355502232946 0.000000050442 -894.355502345433 -0.000000112487 -894.355502358424 -0.000000012990 -894.355502358882 -0.000000000459 -894.355502359007 -0.000000000125 -894.355502358992 0.000000000015 -894.355502359 23 8.901646039925e+02 -4.902309586094e+03 1.709104196454e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 402653184 MDV= 117564777 LenX= 117564777 LenY= 117516812 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= 23871 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= 402652672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184655. 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= 23871 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= 1.13D-14 1.11D-09 XBig12= 3.30D+03 5.16D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.13D-14 1.11D-09 XBig12= 6.68D+02 4.57D+00. 87 vectors produced by pass 2 Test12= 1.13D-14 1.11D-09 XBig12= 4.33D+00 1.99D-01. 87 vectors produced by pass 3 Test12= 1.13D-14 1.11D-09 XBig12= 3.42D-03 6.22D-03. 83 vectors produced by pass 4 Test12= 1.13D-14 1.11D-09 XBig12= 9.33D-07 9.77D-05. 24 vectors produced by pass 5 Test12= 1.13D-14 1.11D-09 XBig12= 6.76D-11 1.46D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.11D-09 XBig12= 1.34D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 457 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.584 6.112 239.875 -0.085 -0.064 70.125 1162.459 61.720 622.757 -0.681 -0.781 107.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2215.600S Fri Aug 4 18:35:52 2017 -18.82234 -18.78756 -18.78627 -14.20070 -9.99888 -9.97416 -9.95632 -9.94805 -9.94597 -9.94583 -9.94523 -9.93957 -9.93884 -9.93550 -9.93298 -9.93217 -9.92960 -9.92948 -9.92800 -9.92439 -1.09546 -1.00213 -0.93804 -0.83992 -0.80557 -0.78147 -0.76104 -0.73033 -0.70619 -0.69898 -0.68371 -0.63909 -0.60359 -0.59480 -0.58610 -0.56001 -0.52894 -0.51543 -0.49503 -0.48989 -0.47244 -0.46995 -0.45718 -0.44250 -0.43260 -0.41827 -0.41503 -0.40634 -0.40092 -0.40076 -0.38332 -0.37252 -0.37137 -0.36282 -0.35764 -0.34076 -0.33452 -0.32206 -0.31540 -0.31427 -0.28555 -0.26375 -0.25601 -0.25358 -0.24646 -0.23570 -0.22460 -0.20012 -0.13652 -0.09205 -0.07765 -0.06356 -0.03483 -0.00583 0.00372 0.03816 0.06297 0.07272 0.08530 0.09184 0.10266 0.10775 0.11361 0.12584 0.13821 0.14574 0.14668 0.15479 0.16026 0.16779 0.18243 0.18925 0.20095 0.20671 0.21423 0.22036 0.23014 0.23354 0.23636 0.24310 0.25417 0.25796 0.26048 0.26476 0.29343 0.29447 0.29763 0.30044 0.30352 0.31210 0.31717 0.31928 0.32984 0.33009 0.33783 0.33983 0.34449 0.35354 0.36092 0.36220 0.36450 0.36682 0.37527 0.38180 0.39297 0.39557 0.39869 0.41807 0.42039 0.42489 0.43658 0.43778 0.44268 0.46619 0.48885 0.48901 0.50169 0.51008 0.52324 0.52691 0.53667 0.54287 0.56225 0.57108 0.58721 0.59245 0.60261 0.61114 0.63234 0.63283 0.64172 0.65408 0.67866 0.68401 0.68760 0.69337 0.70279 0.71338 0.73274 0.73921 0.74375 0.79425 0.79689 0.83603 0.85411 0.87549 0.89313 0.90362 0.91919 0.93609 0.94789 0.95344 0.96090 0.98075 0.98907 0.99967 1.01924 1.02291 1.07992 1.09264 1.11017 1.12733 1.15405 1.17620 1.18397 1.20553 1.22606 1.24663 1.26723 1.30500 1.38195 1.38471 1.39226 1.43632 1.45985 1.59168 1.70305 1.78415 22.20141 22.46291 22.49366 22.50193 22.56429 22.58193 22.58970 22.63063 22.66357 22.67401 22.70219 22.73601 22.75193 22.75752 22.76633 22.80103 31.35634 41.46761 41.49173 41.57328 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 N C C C C C C C C C C C C C C C C H H H H H H H H H -0.398743 -0.218213 -0.230364 0.016888 0.047599 0.013227 0.299801 0.441133 0.495849 0.487637 -0.481274 0.208921 -0.416898 -0.494594 -0.480035 0.035992 -0.471312 -0.447299 -0.444980 -0.380509 0.311813 0.188134 0.249326 0.247370 0.251260 0.249870 0.289661 0.259256 0.370484 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O N C C C C C C C C C C C C C C C C -0.028259 -0.218213 -0.230364 0.016888 0.047599 0.013227 0.299801 0.441133 0.495849 0.487637 -0.169462 0.208921 -0.228764 -0.245269 -0.232665 0.035992 -0.220052 -0.197429 -0.155319 -0.121253 0.00000 -2.13304458e+00 1.07253992e+00 -7.11575677e-04 3.74583502e+02 6.11203170e+00 2.39875311e+02 -8.49104459e-02 -6.39580708e-02 7.01247817e+01 -0.0008 -0.0006 -0.0002 7.4996 12.0458 14.5472 17.9755 60.0519 81.8451 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 17.5814 60.0434 81.8411 130.3224 188.0293 203.6851 238.6130 268.4556 287.8284 315.6595 332.0390 353.0131 375.9404 395.8704 434.1998 454.1943 480.6915 500.0522 514.0264 515.4687 546.0638 562.7945 576.7523 614.9201 616.2932 680.8397 687.9412 695.1635 702.5757 727.7966 741.8366 803.0308 808.6782 821.8880 832.9855 833.1495 850.3452 883.8345 893.8614 963.1236 986.5517 995.0693 998.0934 999.0465 1082.7660 1111.7377 1137.3282 1156.2799 1162.7415 1174.2198 1186.8478 1192.2582 1205.3565 1245.7259 1255.7102 1305.4709 1321.0486 1344.6282 1385.2705 1393.0359 1400.7719 1420.0760 1432.5866 1439.4363 1470.2913 1497.3108 1509.2289 1550.2466 1592.3873 1606.1789 1613.7040 1627.6352 3095.5014 3127.9681 3139.8850 3144.5335 3152.0716 3178.2675 3188.2887 3213.7807 3581.3892 15.0078 6.5538 4.9373 4.3389 9.6581 3.7014 5.5167 4.4593 7.8845 9.9557 4.8531 1.2466 7.2627 7.5766 3.5139 8.1574 5.2833 3.8523 4.9883 3.6676 3.6166 6.3090 6.7547 4.4130 6.7672 5.4315 7.0989 4.9839 6.1575 2.7680 9.1809 4.6743 1.3120 3.6603 1.8916 6.0029 1.7643 1.6024 6.1104 1.3634 1.3879 1.3279 3.6081 1.4243 2.9332 2.4688 1.6792 1.4313 1.9294 2.0482 2.3995 2.0539 1.5387 1.9931 1.6708 2.2937 4.2094 3.6102 3.0440 3.1431 6.3813 2.8126 3.3008 5.2224 4.2951 5.9441 4.2442 5.4345 6.5010 6.7297 7.5582 7.1606 1.0898 1.0869 1.0900 1.0910 1.0979 1.0955 1.0939 1.0929 1.0656 0.0027 0.0139 0.0195 0.0434 0.2012 0.0905 0.1851 0.1894 0.3849 0.5845 0.3152 0.0915 0.6048 0.6996 0.3903 0.9915 0.7193 0.5676 0.7766 0.5742 0.6354 1.1774 1.3238 0.9831 1.5144 1.4834 1.9794 1.4190 1.7908 0.8638 2.9768 1.7760 0.5055 1.4568 0.7733 2.4550 0.7516 0.7375 2.8765 0.7451 0.7959 0.7747 2.1177 0.8375 2.0261 1.7978 1.2797 1.1275 1.5369 1.6639 1.9914 1.7201 1.3172 1.8224 1.5522 2.3031 4.3282 3.8458 3.4417 3.5936 7.3773 3.3418 3.9912 6.3754 5.4705 7.8516 5.6958 7.6951 9.7124 10.2290 11.5962 11.1766 6.1524 6.2655 6.3314 6.3560 6.4271 6.5198 6.5517 6.6506 8.0525 0.0036 1.6999 1.7872 0.0082 4.5411 0.9252 3.2786 2.0019 1.4589 0.5759 0.5503 135.3821 2.9005 0.2532 2.6047 6.5647 2.1162 6.1824 20.6280 0.1854 0.0273 4.3862 2.8314 6.6253 8.2888 3.4561 0.8595 6.3716 5.2676 14.7071 16.2593 3.6474 13.5146 0.0282 33.1275 11.2255 5.0835 119.6631 14.9171 1.3416 0.0031 3.2184 7.8372 0.9930 18.1297 13.4367 348.9302 94.4960 68.9489 242.5613 275.5177 131.7492 129.2991 25.5060 9.2599 9.1188 58.2894 15.3592 11.9732 6.5825 119.0898 0.5022 24.4778 6.1390 2.5494 58.8411 43.9379 24.8986 0.5999 90.6460 73.2368 97.9576 22.6056 1.3185 6.2013 5.5975 27.2180 9.4504 3.9096 10.4444 51.6271 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.01 0.01 0.66 0.00 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