Gaussian 09 GINC-KIMIK2098 CBGUSER 000151672 EM64L-G09RevD.01 2-Sep-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 254.17939999999987 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5620.inp" -scrdir="/scratch/" chk=000151672.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 000151672 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 18 19 19 20 12 13 7 8 14 28 29 15 30 31 7 10 12 13 9 11 15 17 11 21 22 14 16 16 18 23 19 24 20 25 20 26 27 1.2263 1.2244 1.3527 1.3514 1.3652 1.0124 1.0122 1.4138 1.0116 1.0105 1.3846 1.3943 1.4734 1.4663 1.4434 1.3857 1.3985 1.3981 1.3917 1.0862 1.0854 1.4933 1.4773 1.3399 1.395 1.0862 1.395 1.0878 1.3949 1.0872 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 7 14 14 28 15 15 30 7 7 10 3 3 6 3 3 9 8 8 15 6 6 11 8 8 10 1 1 6 2 2 7 4 4 12 5 5 9 13 13 14 9 9 19 15 15 20 17 17 20 18 18 19 3 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 8 28 29 29 30 31 31 10 12 12 6 13 13 9 11 11 15 17 17 11 21 21 10 22 22 6 14 14 7 16 16 12 16 16 9 18 18 14 23 23 19 24 24 20 25 25 20 26 26 19 27 27 116.2993 119.9848 119.9267 120.0884 119.6472 120.9593 119.3907 117.8916 121.0722 121.0362 124.2037 115.2726 120.5237 114.9801 124.028 120.9919 121.5208 118.9693 119.51 119.481 121.4275 119.0915 118.0964 121.8627 120.0409 120.4454 121.5527 118.0019 121.1839 121.3293 117.4867 115.9683 124.2583 119.7734 120.9924 118.7748 120.2327 123.1421 116.1707 120.6872 120.2532 120.8387 118.9081 120.0071 120.7927 119.2002 119.9981 120.0166 119.9853 119.9989 120.0109 119.9903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 28 28 29 29 30 30 31 31 10 10 12 12 7 7 12 12 7 7 10 10 3 3 6 6 3 3 11 11 3 3 9 9 8 8 17 17 8 8 15 15 6 6 21 21 1 1 6 6 2 2 7 7 4 4 12 12 5 5 9 9 9 9 24 24 15 15 25 25 17 17 26 26 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 7 7 8 8 14 14 14 14 15 15 15 15 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 6 13 9 11 12 16 12 16 9 18 9 18 3 13 3 13 11 21 11 21 1 14 1 14 2 16 2 16 15 17 15 17 10 22 10 22 5 18 5 18 19 24 19 24 8 22 8 22 4 16 4 16 14 23 14 23 13 23 13 23 20 25 20 25 20 26 20 26 19 27 19 27 18 27 18 27 0.0116 -179.9419 -179.9997 0.0 179.9592 -0.0404 0.0556 -179.944 179.987 0.0263 0.5993 -179.3614 -0.0159 179.9353 -179.9894 -0.0382 0.0084 -179.9714 179.9819 0.0021 -179.9613 0.0264 0.066 -179.9463 -0.0995 179.988 179.9451 0.0327 -89.9564 90.0015 90.0439 -89.9981 -0.0065 179.9664 179.9932 -0.0339 -0.0001 179.9601 -179.9578 0.0024 -179.961 -0.0125 -0.0023 179.9462 0.0019 -179.9715 179.9823 0.0088 -0.0218 179.9778 179.9906 -0.0098 -179.9289 0.0722 -0.0166 179.9845 -179.9946 0.0042 0.0058 -179.9953 179.9616 -0.0319 0.0006 -179.9929 -0.0008 179.987 -179.9503 0.0375 -0.0037 -179.9949 179.9899 -0.0013 0.0038 179.995 -179.984 0.0072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 53103 LenC2= 8856 LenP2D= 29168. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.78D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.01053 0.01361 0.01401 0.01541 0.01730 0.01869 0.01910 0.01956 0.02000 0.02036 0.02092 0.02120 0.02135 0.02143 0.02150 0.02153 0.02156 0.02167 0.02170 0.02194 0.02224 0.02244 0.02298 0.02518 0.04009 0.04179 0.08786 0.13640 0.15121 0.15681 0.15972 0.15997 0.16001 0.16005 0.16008 0.16024 0.16211 0.16419 0.21946 0.22365 0.22567 0.22840 0.23432 0.23866 0.24555 0.24653 0.24966 0.24993 0.25033 0.25122 0.26224 0.26706 0.32402 0.33241 0.33739 0.34765 0.35087 0.35162 0.35257 0.35261 0.35279 0.35311 0.35521 0.39390 0.41353 0.42149 0.43289 0.44055 0.44418 0.44946 0.45190 0.45527 0.45545 0.45752 0.45999 0.46468 0.46766 0.47439 0.47926 0.51903 0.52845 0.54106 0.55038 0.82413 0.92820 0.98133 RFO step: Lambda=-1.11559637D-06. 1 2 3 0.00137049 0.00000227 0.00000000 0.00000169 0.00000135 0.00000135 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 2.41522 2.41360 2.55046 2.61687 2.58789 1.92098 1.93444 2.59240 1.92445 1.97568 2.68844 2.69341 2.77115 2.87761 2.77325 2.71961 2.75745 2.70545 2.63959 2.06828 2.06309 2.86338 2.74567 2.62803 2.71644 2.07090 2.64328 2.06753 2.63820 2.07278 2.69425 2.06792 2.07105 2.11274 2.13436 2.04294 2.10588 2.09701 2.03696 2.14922 2.04917 2.11054 2.12347 2.13990 2.03338 2.10991 2.04727 2.07454 2.16137 2.12940 2.10052 2.05326 2.09315 2.07087 2.11917 2.09687 2.10418 2.08214 2.15770 2.07766 2.04782 2.09760 2.14179 2.04379 1.97078 2.19314 2.11927 2.12976 2.08306 2.07037 2.13504 2.03075 2.11739 2.14200 2.08078 2.06041 2.12108 2.06300 2.09910 2.07992 2.10212 2.10115 2.09974 2.08943 2.09401 0.00181 -3.13766 3.14053 -0.00321 3.14133 0.00004 0.00020 -3.14110 -3.13922 0.00080 0.00196 -3.14120 0.00043 3.13981 -3.13971 -0.00034 -0.00115 3.14041 3.13898 -0.00264 3.13998 0.00204 -0.00010 -3.13804 -0.00628 3.13788 3.13740 -0.00163 0.00515 -3.13847 -3.13418 0.00539 0.00245 -3.13779 -3.14145 0.00150 -0.00434 3.13881 3.13923 -0.00081 -3.13935 0.00295 0.00031 -3.14058 -0.00027 3.13999 3.14135 -0.00158 0.00190 -3.13997 3.14002 -0.00185 -3.13711 0.00318 0.00185 -3.14105 3.14114 0.00092 -0.00014 -3.14036 -3.13968 0.00175 0.00040 -3.14135 0.00062 -3.14129 3.14152 -0.00040 0.00054 -3.14090 -3.14089 0.00086 -0.00105 3.14039 3.14086 -0.00088 0.00000 0.00001 0.00005 0.00007 0.00001 -0.00003 -0.00001 0.00005 0.00006 -0.00002 -0.00014 -0.00005 -0.00002 -0.00021 -0.00002 0.00010 0.00015 -0.00002 -0.00015 -0.00002 -0.00004 -0.00004 0.00003 -0.00007 -0.00002 -0.00003 -0.00012 -0.00004 -0.00013 -0.00001 -0.00005 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00002 -0.00002 0.00000 -0.00002 -0.00003 0.00005 0.00001 -0.00010 0.00009 -0.00001 0.00008 -0.00007 0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00006 -0.00004 -0.00002 0.00006 -0.00002 -0.00004 -0.00002 0.00000 0.00003 0.00004 -0.00001 -0.00003 0.00004 0.00002 -0.00006 0.00002 -0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00004 -0.00010 -0.00001 0.00006 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00007 -0.00005 0.00001 0.00007 -0.00001 0.00005 0.00000 0.00000 0.00002 0.00001 0.00008 -0.00005 0.00006 -0.00007 0.00012 0.00001 0.00006 -0.00005 0.00000 0.00005 -0.00007 -0.00002 -0.00005 -0.00006 0.00002 0.00001 0.00004 0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00009 -0.00008 0.00003 0.00004 -0.00007 -0.00007 0.00005 0.00004 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00017 -0.00008 -0.00020 0.00019 -0.00006 -0.00003 0.00001 0.00004 0.00015 0.00029 -0.00011 -0.00006 -0.00017 0.00018 -0.00013 -0.00005 -0.00010 -0.00014 -0.00009 -0.00001 -0.00002 0.00017 -0.00006 -0.00013 0.00022 -0.00003 -0.00017 -0.00006 -0.00024 0.00002 0.00013 -0.00004 -0.00003 0.00003 0.00002 0.00001 -0.00003 -0.00015 0.00004 0.00011 -0.00017 0.00007 0.00010 0.00015 -0.00015 0.00000 -0.00004 -0.00018 0.00021 -0.00036 0.00039 -0.00003 0.00012 0.00006 -0.00017 0.00005 0.00029 -0.00034 0.00014 -0.00007 -0.00009 -0.00015 0.00017 -0.00004 0.00001 -0.00009 0.00009 0.00005 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2.10425 2.08199 2.15771 2.07769 2.04779 2.09763 2.14178 2.04377 1.97093 2.19300 2.11926 2.12998 2.08292 2.07029 2.13498 2.03068 2.11753 2.14220 2.08067 2.06032 2.12125 2.06318 2.09876 2.07993 2.10207 2.10119 2.09969 2.08929 2.09420 0.00096 -3.14044 3.13973 -0.00096 3.14150 -0.00009 -0.00002 3.14157 -3.13996 0.00116 -0.00141 3.13971 -0.00007 3.14133 -3.14115 0.00025 -0.00080 3.14070 3.14028 -0.00141 -3.14104 0.00116 0.00109 -3.13991 -0.00124 3.13956 3.14054 -0.00185 0.00475 -3.13682 -3.13779 0.00383 0.00008 -3.14083 -3.14055 0.00173 -0.00208 3.13999 3.13949 -0.00163 -3.14074 0.00125 0.00088 -3.14032 0.00079 -3.14148 -3.14070 0.00022 -0.00041 3.14118 3.14061 -0.00098 -3.14035 0.00035 0.00206 -3.14043 3.14090 0.00025 -0.00069 -3.14134 -3.13992 0.00091 0.00121 -3.14114 0.00036 -3.14152 3.14156 -0.00032 0.00004 3.14135 -3.14078 0.00053 -0.00084 3.14104 3.14104 -0.00027 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000214 0.000049 0.004787 0.001370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.409741e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 12 13 14 15 16 17 17 18 18 19 19 20 12 13 7 8 14 28 29 15 30 31 7 10 12 13 9 11 15 17 11 21 22 14 16 16 18 23 19 24 20 25 20 26 27 1.2781 1.2772 1.3496 1.3848 1.3695 1.0165 1.0237 1.3718 1.0184 1.0455 1.4227 1.4253 1.4664 1.5228 1.4675 1.4392 1.4592 1.4317 1.3968 1.0945 1.0917 1.5152 1.4529 1.3907 1.4375 1.0959 1.3988 1.0941 1.3961 1.0969 1.4257 1.0943 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 14 14 28 15 15 30 7 7 10 3 3 6 3 3 9 8 8 15 6 6 11 8 8 10 1 1 6 2 2 7 4 4 12 5 5 9 13 13 14 9 9 19 15 15 20 17 17 20 18 18 19 3 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 8 28 29 29 30 31 31 10 12 12 6 13 13 9 11 11 15 17 17 11 21 21 10 22 22 6 14 14 7 16 16 12 16 16 9 18 18 14 23 23 19 24 24 20 25 25 20 26 26 19 27 27 121.0511 122.29 117.0518 120.6582 120.1497 116.7092 123.1412 117.4088 120.9251 121.6661 122.6071 116.5041 120.8887 117.3 118.8625 123.8373 122.0056 120.3511 117.6432 119.9287 118.652 121.4193 120.1416 120.5606 119.2978 123.627 119.0411 117.3315 120.1837 122.7155 117.1006 112.9173 125.6578 121.425 122.0262 119.3504 118.6233 122.3289 116.3534 121.3177 122.7275 119.2199 118.0526 121.5291 118.2013 120.2696 119.1704 120.4426 120.3869 120.3065 119.7157 119.9778 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 7 7 28 28 29 29 30 30 31 31 10 10 12 12 7 7 12 12 7 7 10 10 3 3 6 6 3 3 11 11 3 3 9 9 8 8 17 17 8 8 15 15 6 6 21 21 1 1 6 6 2 2 7 7 4 4 12 12 5 5 9 9 9 9 24 24 15 15 25 25 17 17 26 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 7 7 8 8 14 14 14 14 15 15 15 15 7 7 7 7 10 10 10 10 12 12 12 12 13 13 13 13 9 9 9 9 11 11 11 11 15 15 15 15 17 17 17 17 11 11 11 11 14 14 14 14 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 6 13 9 11 12 16 12 16 9 18 9 18 3 13 3 13 11 21 11 21 1 14 1 14 2 16 2 16 15 17 15 17 10 22 10 22 5 18 5 18 19 24 19 24 8 22 8 22 4 16 4 16 14 23 14 23 13 23 13 23 20 25 20 25 20 26 20 26 19 27 19 27 18 27 18 0.1036 -179.7746 179.9392 -0.1841 179.9852 0.0021 0.0114 180.0283 -179.8643 0.0458 0.1125 180.0226 0.0246 179.8976 -179.8924 -0.0194 -0.066 179.9325 179.8504 -0.1512 -180.0921 0.1168 -0.0056 -179.7966 -0.3596 179.7871 179.7599 -0.0934 0.2949 -179.8209 -179.5751 0.3091 0.1402 -179.7823 -179.9916 0.0858 -0.2484 179.8408 179.8644 -0.0463 -179.8716 0.1688 0.0175 -179.9421 -0.0155 -180.0919 -180.0139 -0.0903 0.1089 180.0928 179.9099 -0.1062 -179.7431 0.182 0.1062 -179.9687 179.974 0.0526 -0.0078 -179.9292 -179.8902 0.1005 0.023 -179.9863 0.0358 -179.9827 179.9958 -0.0227 0.031 180.0396 -179.9595 0.0491 -0.0603 179.9311 179.9582 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340276 0.000000 4.761728 2.683494 0.000000 2.738873 4.748834 5.604120 0.000000 6.913036 5.485736 3.443926 8.229853 0.000000 2.346414 3.588534 2.419159 3.759860 4.905205 0.000000 3.594987 2.346949 1.352669 4.254293 4.407576 1.384562 0.000000 4.956913 4.033881 1.351406 6.379601 2.881247 2.730546 2.296921 0.000000 6.387044 4.858538 2.357407 7.781882 2.447664 4.172926 3.593170 1.443439 0.000000 2.816977 4.726951 2.799496 4.919658 4.514817 1.394279 2.380581 2.381960 3.718843 0.000000 4.206029 4.914473 2.417115 6.148227 3.521134 2.406429 2.726927 1.385729 2.462448 1.391739 0.000000 1.226275 4.114026 3.756194 2.424707 6.224511 1.473384 2.488700 4.203489 5.645122 2.496635 3.765594 0.000000 4.115948 1.224359 2.381856 3.754790 5.388258 2.475727 1.466286 3.616881 4.736604 3.736828 4.192393 2.889721 0.000000 2.377011 3.577932 4.240146 1.365230 6.960967 2.542995 2.892131 5.057078 6.441635 3.832425 4.948251 1.493305 2.478340 0.000000 7.212982 5.506672 3.233638 8.580300 1.413807 5.046669 4.448305 2.479965 1.398542 4.579838 3.343047 6.486159 5.493346 7.250166 0.000000 3.566152 2.358459 3.721381 2.391400 6.603134 2.853760 2.516321 4.812826 6.064117 4.248028 5.076391 2.452053 1.477282 1.339928 6.831558 0.000000 7.164866 5.475360 3.200018 8.532885 3.718101 5.001643 4.407393 2.448111 1.398143 4.537395 3.307517 6.438990 5.455207 7.204081 2.415998 6.789340 0.000000 8.580593 6.582279 4.470227 9.936261 2.417340 6.404134 5.752025 3.753254 2.422087 5.897506 4.593997 7.855659 6.718153 8.594658 1.394973 8.107986 2.789644 0.000000 8.540221 6.556151 4.446036 9.895374 4.203461 6.368759 5.720497 3.732365 2.421985 5.864659 4.568274 7.816796 6.687047 8.555852 2.789872 8.072483 1.394968 2.415899 0.000000 9.169520 7.046725 4.963708 10.529822 3.698461 6.968412 6.289200 4.239941 2.796739 6.441267 5.094236 8.439606 7.239018 9.175325 2.416156 8.659480 2.415980 1.394864 1.394792 0.000000 2.560127 5.704892 3.885525 5.084736 5.272279 2.168685 3.380600 3.366525 4.598981 1.086203 2.141677 2.740915 4.637796 4.219310 5.397977 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0.17074 -0.03463 1.17425 0.81399 0.74236 0.58009 0.91350 0.93561 0.81699 0.26562 0.07217 0.25136 1.17437 0.81397 0.75488 0.52746 0.92860 0.76723 0.93062 0.09572 0.23563 0.14148 1.17427 0.81407 0.74460 0.53075 0.90664 0.81631 0.93602 0.09389 0.25880 0.15854 1.17433 0.81417 0.74963 0.50249 0.91362 0.79414 0.93336 0.01943 0.24667 0.12092 1.17439 0.81410 0.75644 0.51476 0.93954 0.76022 0.92088 0.14186 0.23750 -0.03749 0.51429 0.19613 0.51522 0.21184 0.51325 0.22867 0.51956 0.23963 0.51936 0.25771 0.52046 0.24939 0.52096 0.25113 0.49416 0.18355 0.48626 0.16827 0.49815 0.20106 0.49755 0.18549 2.8528 -3.2358 1.6436 4.6164 -80.4232 -128.5465 -104.1879 7.6728 -3.8529 -0.1460 23.9627 -24.1606 0.1979 7.6728 -3.8529 -0.1460 162.1125 -35.0252 16.6177 1.2344 62.6350 19.4527 -35.0232 1.5859 -2.7616 0.9548 -5163.9252 -1149.3315 -470.5157 141.0078 -30.9761 31.8962 7.0568 -56.6936 -6.4461 -1397.2313 -1157.8748 -290.5075 -1.7230 5.8324 -13.7037 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511877 0.000000 4.847893 2.769171 0.000000 2.672813 4.850024 5.607750 0.000000 7.431850 3.668740 2.591392 7.893424 0.000000 2.420689 3.713209 2.432057 3.739345 5.021924 0.000000 3.696015 2.430188 1.349647 4.258703 3.800868 1.422664 0.000000 5.135765 4.153151 1.384790 6.458896 2.965598 2.830589 2.380595 0.000000 6.593235 4.968767 2.436285 7.881983 2.476740 4.296319 3.692954 1.467540 0.000000 2.926234 4.863655 2.809004 4.929814 5.243980 1.425292 2.433575 2.457857 3.825971 0.000000 4.319923 5.037874 2.431629 6.163245 4.404733 2.443175 2.777590 1.439154 2.564554 1.396809 0.000000 1.278081 4.235280 3.763807 2.405699 6.306352 1.466430 2.513701 4.296470 5.761122 2.525141 3.795884 0.000000 4.234708 1.277220 2.444316 3.778202 4.218641 2.562638 1.522767 3.744929 4.870705 3.846843 4.299493 2.958436 0.000000 2.410317 3.660026 4.243201 1.369452 6.534015 2.546912 2.895993 5.145488 6.547181 3.875515 4.988047 1.515237 2.491232 0.000000 7.578091 4.755252 2.876058 8.475457 1.371839 5.176774 4.223591 2.559840 1.459180 5.016782 3.895354 6.591327 5.035914 7.107435 0.000000 3.673248 2.397556 3.744765 2.455573 5.671450 2.915923 2.538839 4.917766 6.175427 4.340597 5.156249 2.535214 1.452947 1.390693 6.460723 0.000000 7.302564 6.380766 3.750719 8.921982 3.746853 5.210259 4.892546 2.515276 1.431662 4.388167 2.992605 6.658388 6.192307 7.635479 2.473328 7.424619 0.000000 8.955960 6.058386 4.311730 9.912936 2.425165 6.574536 5.660223 3.852341 2.491024 6.290361 5.055553 8.005271 6.441142 8.544869 1.437479 7.876890 2.812049 0.000000 8.700624 7.376070 4.920341 10.267032 4.238480 6.579341 6.152516 3.814504 2.484258 5.786851 4.390985 8.035646 7.353246 8.959951 2.867246 8.655217 1.398764 2.447571 0.000000 9.444150 7.227915 5.139088 10.709828 3.709032 7.164159 6.469047 4.335163 2.867988 6.609986 5.255880 8.628419 7.451957 9.358716 2.472698 8.846923 2.435841 1.396075 1.425738 0.000000 2.622241 5.833480 3.903263 5.052998 6.319007 2.173782 3.424850 3.461555 4.735736 1.094487 2.177817 2.735084 4.730581 4.234358 6.012203 4.979359 5.073844 7.225099 6.452239 7.412856 0.000000 4.991449 6.102303 3.424146 7.076307 5.050613 3.430071 3.869306 2.204723 2.825228 2.153009 1.091742 4.675022 5.391011 5.969027 4.276155 6.224797 2.691735 5.210505 4.017168 5.115640 2.501671 0.000000 4.577583 2.631342 4.610912 2.764261 6.225047 4.011225 3.521009 5.868885 7.042761 5.435392 6.214282 3.540281 2.173848 2.172393 7.164239 1.095875 8.348300 8.542928 9.526151 9.604503 6.066216 7.291543 0.000000 6.892170 6.846809 4.097031 8.780428 4.649545 5.044034 5.032775 2.725168 2.185400 3.979641 2.629093 6.424459 6.460125 7.567448 3.469208 7.557491 1.094090 3.905888 2.143126 3.418910 4.465261 1.966512 8.552583 0.000000 9.742179 6.273787 4.960001 10.475545 2.638200 7.329909 6.279417 4.735081 3.478437 7.192844 6.024425 8.718100 6.850822 9.108116 2.181673 8.303593 3.908908 1.096870 3.444589 2.167008 8.171098 6.259574 8.857707 5.002756 0.000000 9.328400 8.418948 5.884790 11.071188 5.332708 7.343152 7.059160 4.684121 3.471447 6.403441 5.018760 8.773658 8.328675 9.797097 3.961540 9.587170 2.169128 3.438299 1.094294 2.192851 6.933044 4.433704 10.494453 2.467846 4.348502 0.000000 10.536019 8.192478 6.211173 11.795565 4.584136 8.260079 7.548057 5.431075 3.963938 7.690155 6.325447 9.724213 8.487109 10.441214 3.461422 9.896887 3.429513 2.160323 2.189823 1.095951 8.468923 6.120782 10.624855 4.321423 2.492237 2.526885 0.000000 3.684923 5.073812 6.266006 1.016539 8.388590 4.617876 4.937387 7.234770 8.619684 5.876365 7.059864 3.368612 4.177835 2.096684 9.092456 2.736599 9.730636 10.524613 11.048583 11.403317 6.054149 8.008680 2.627042 9.655770 11.010034 11.893346 12.477136 0.000000 2.214259 5.695644 6.078675 1.023664 8.499525 3.932676 4.743631 6.753494 8.211687 4.907511 6.240707 2.472866 4.539792 2.049000 8.950969 3.341854 9.130885 10.381810 10.508322 11.073699 4.805156 7.050593 3.770831 8.867311 11.022436 11.239919 12.168112 1.772701 0.000000 8.321074 4.031651 3.526046 8.573193 1.018377 5.933989 4.641573 3.983965 3.397807 6.240049 5.423104 7.154400 4.815483 7.236936 2.079038 6.246288 4.551629 2.614560 4.811892 4.005629 7.321025 6.053604 6.659600 5.524584 2.383766 5.888590 4.702046 8.982873 9.247142 0.000000 6.506777 2.706139 1.756297 6.854621 1.045484 4.127766 2.828018 2.554461 2.633070 4.546414 3.935611 5.341612 3.174688 5.498770 2.065005 4.627635 4.047672 3.356525 4.820066 4.533430 5.639889 4.754899 5.207191 4.778072 3.677060 5.899888 5.486412 7.343117 7.479234 1.815014 0.000000 0.8807801 0.1863571 0.1538135 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= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 53103 LenC2= 8810 LenP2D= 28994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.94D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 214 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -891.398802139512 -891.416287128860 -0.017484989348 -891.021976032860 0.394311096000 -891.550826785997 -0.528850753138 -891.629989043910 -0.079162257913 -891.698608232486 -0.068619188576 -891.734465577374 -0.035857344888 -891.739153684734 -0.004688107360 -891.739577644087 -0.000423959353 -891.739876974084 -0.000299329997 -891.739896372018 -0.000019397935 -891.739905926394 -0.000009554376 -891.739855843887 0.000050082507 -891.739855206040 0.000000637847 -891.739856039141 -0.000000833101 -891.739856400852 -0.000000361711 -891.739856482939 -0.000000082086 -891.739856489343 -0.000000006405 -891.739856489415 -0.000000000072 -891.739856489521 -0.000000000106 -891.739856489528 -0.000000000006 -891.739856490 21 8.889118193661e+02 -4.905728252095e+03 1.712252893903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12239709e+00 -1.27307247e+00 6.46649010e-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 30 31 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.034299534 -0.055932719 -0.000408137 -0.024815949 0.062742909 0.001035775 0.005118936 0.005309082 0.001586853 0.005235028 -0.001521084 0.000179877 -0.004578694 -0.001279747 -0.012847812 0.011195096 -0.008365533 0.000154617 -0.015120954 0.009696233 -0.000811067 -0.004965473 0.012512006 0.002834998 -0.016242976 -0.001168947 -0.014160010 0.000260899 -0.020347706 -0.000969664 0.009574708 -0.019987615 0.000353810 -0.021029133 0.037155385 0.000401537 0.048740809 -0.026953614 0.000270881 0.013733825 -0.029453853 -0.000424796 0.012447887 -0.002594005 0.036577989 -0.026972215 0.034585336 0.000288506 -0.001380407 -0.000384156 -0.005478522 -0.017667181 0.003045489 0.000233405 -0.006579647 0.001528993 -0.014969957 -0.007639515 0.001229394 0.003420857 0.006977720 -0.003427397 -0.000003763 -0.005750612 -0.001825968 -0.000198050 0.001374720 0.007459823 0.000227351 0.005350018 -0.000374316 -0.002826526 -0.001699933 0.000288412 0.006497134 -0.002483006 0.000782754 -0.005709572 -0.006483516 0.001211793 0.000222451 0.003955231 0.001456435 0.000125104 0.001535279 -0.006701154 -0.000182183 -0.000420151 0.000505379 0.002915541 0.004029671 0.000808392 0.001663370 0.062742909 0.015284264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -891.790797156621 -891.790871343774 -0.000074187153 -891.790863619825 0.000007723948 -891.790872761512 -0.000009141687 -891.790872689029 0.000000072483 -891.790872952666 -0.000000263637 -891.790872977327 -0.000000024661 -891.790872978985 -0.000000001658 -891.790872979042 -0.000000000057 -891.790872979067 -0.000000000025 -891.790872979065 0.000000000002 -891.790872979 11 8.875069818436e+02 -4.872944289009e+03 1.696754342513e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082125. IVT= 169572 IEndB= 169572 NGot= 2818572288 MDV= 2512034836 LenX= 2512034836 LenY= 2511985111 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.04081 -0.00920 -0.03176 -0.01880 -0.05159 -0.00221 -0.09341 0.05035 0.03609 0.04363 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13254 0.85914 0.97440 0.87834 1.25871 1.05433 1.04671 0.38437 0.31725 0.32428 1.13256 0.85912 0.97723 0.87105 1.28218 1.03989 1.03193 0.40568 0.30844 0.31648 1.15963 0.83037 0.87004 0.77623 0.97698 1.00033 0.98234 -0.00448 0.27701 0.27961 1.15906 0.83134 0.81852 0.76010 0.96306 1.08820 1.09810 0.17890 0.36990 0.38699 1.15912 0.83119 0.82353 0.78484 1.04120 1.03979 1.05259 0.27718 0.31585 0.34119 1.17427 0.81383 0.75081 0.43594 0.90580 0.87082 0.86372 -0.27642 0.00302 0.03363 1.17440 0.81369 0.76285 0.47635 0.88091 0.84878 0.83682 0.16673 0.14537 0.15217 1.17444 0.81380 0.76890 0.40155 0.91805 0.82183 0.81314 -0.09459 0.10205 0.11394 1.17426 0.81388 0.74363 0.46806 0.89352 0.86888 0.86442 -0.10452 -0.00390 0.03201 1.17440 0.81395 0.75547 0.56526 0.93443 0.84294 0.82762 0.02086 0.17900 0.18250 1.17434 0.81401 0.75104 0.53682 0.93280 0.85185 0.84162 0.03314 0.17597 0.18356 1.17454 0.81369 0.78452 0.39537 0.92879 0.78854 0.77860 0.19927 0.14346 0.14945 1.17455 0.81379 0.78643 0.32640 0.92066 0.79224 0.78185 0.04517 0.12960 0.13737 1.17446 0.81390 0.77091 0.34634 0.84129 0.85931 0.84689 -0.04840 -0.02944 -0.00409 1.17445 0.81388 0.76779 0.36600 0.91985 0.81864 0.80908 -0.06111 0.04296 0.06279 1.17427 0.81408 0.73950 0.58347 0.90256 0.87703 0.87184 0.21026 0.17360 0.18489 1.17438 0.81399 0.75215 0.55795 0.93048 0.84809 0.83408 0.04337 0.19148 0.19949 1.17432 0.81411 0.74601 0.54018 0.89416 0.87401 0.86419 0.06118 0.21510 0.22281 1.17435 0.81415 0.74698 0.53687 0.91872 0.85727 0.84704 0.06487 0.16110 0.17590 1.17444 0.81411 0.75920 0.52628 0.94336 0.83261 0.81841 0.13118 0.09355 0.11423 0.51038 0.20648 0.51672 0.25388 0.50810 0.23908 0.52054 0.26975 0.51464 0.26733 0.51582 0.25596 0.51582 0.25730 0.49151 0.18532 0.47765 0.16614 0.49648 0.21041 0.44937 0.10214 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.230073 -0.224569 -0.148053 -0.654161 -0.666493 0.424566 -0.258062 0.166905 0.249773 -0.296422 -0.295155 -0.156216 0.091946 0.428831 0.285672 -0.531503 -0.345462 -0.406072 -0.297254 -0.207366 0.283139 0.229396 0.252816 0.209714 0.218024 0.228220 0.226883 0.323172 0.356210 0.293105 0.448487 0.00000 3.75709779e-01 -2.30846060e-01 -2.10530128e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9550 -0.5868 -0.5351 1.2420 -77.4241 -117.2827 -117.8640 3.7191 3.9922 3.2188 26.7661 -13.0924 -13.6737 3.7191 3.9922 3.2188 133.0203 15.9131 -32.6848 -23.1271 57.7969 44.6361 -16.1393 1.2168 -16.4609 -34.0176 -5261.2216 -911.5291 -821.2537 150.9386 154.6435 -30.0000 -345.4847 -58.3011 -352.1705 -1345.4823 -1328.6601 -267.2847 -3.7172 -14.4554 -12.7831 0 -891.790873 4.757E-9 1.068E-4 19.8999707,-9.7338941,-10.1660766,2.7650374,2.9681286,2.3930684 C01 [X(C15H11N3O2)] 0.3757098 -0.2308461 -0.2105301 @ -0.000001185 0.000100434 -0.000103752 -0.000010859 -0.000105073 0.000115141 0.000038693 -0.000080266 0.000121452 0.000039088 0.000046945 0.000007410 0.000069271 0.000031495 -0.000119427 -0.000081124 0.000029174 0.000032918 0.000268869 -0.000070460 0.000181115 -0.000206475 0.000199831 -0.000151820 0.000110280 -0.000025351 -0.000286320 -0.000137739 0.000070466 0.000011325 0.000213006 -0.000104303 -0.000045445 -0.000026874 -0.000200182 0.000298436 -0.000142068 0.000171844 -0.000453903 -0.000055910 0.000054397 -0.000104064 -0.000091521 -0.000056494 0.000235399 0.000110201 -0.000067224 0.000033751 -0.000143867 0.000001115 0.000071807 -0.000000210 -0.000046394 -0.000111350 0.000093111 0.000010738 0.000002991 0.000039592 0.000033702 0.000014515 -0.000009747 0.000030896 -0.000001697 0.000040783 -0.000033408 0.000062083 -0.000026403 -0.000023264 0.000000484 -0.000024665 0.000022740 0.000030147 -0.000034000 -0.000015656 -0.000012203 0.000028119 0.000012655 0.000014951 0.000013097 0.000001306 0.000043848 -0.000028209 -0.000016519 -0.000007893 -0.000001774 -0.000008302 0.000015280 -0.000024141 0.000049370 0.000025687 -0.000017339 -0.000014212 0.000079134 254.17939999999987 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000151672 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C15H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17939999999987 0 1 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7341.inp" -scrdir="/scratch/" chk=000151672-Freq.chk nprocshared=8 mem=21GB #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 000151672 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000472 0.000121 0.016318 0.006395 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.708429e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1396.8920411118 222 524 222 69 69 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.511878 0.000000 4.847893 2.769171 0.000000 2.672812 4.850025 5.607750 0.000000 7.431850 3.668740 2.591393 7.893424 0.000000 2.420689 3.713210 2.432057 3.739345 5.021925 0.000000 3.696015 2.430188 1.349647 4.258703 3.800868 1.422664 0.000000 5.135765 4.153151 1.384790 6.458896 2.965599 2.830588 2.380596 0.000000 6.593235 4.968767 2.436285 7.881983 2.476741 4.296319 3.692955 1.467540 0.000000 2.926235 4.863655 2.809003 4.929814 5.243980 1.425292 2.433575 2.457857 3.825971 0.000000 4.319923 5.037875 2.431629 6.163245 4.404734 2.443175 2.777591 1.439155 2.564554 1.396809 0.000000 1.278082 4.235280 3.763806 2.405700 6.306352 1.466430 2.513701 4.296470 5.761121 2.525140 3.795884 0.000000 4.234708 1.277221 2.444316 3.778203 4.218642 2.562639 1.522767 3.744929 4.870705 3.846843 4.299494 2.958436 0.000000 2.410317 3.660027 4.243200 1.369452 6.534014 2.546912 2.895992 5.145488 6.547180 3.875514 4.988047 1.515237 2.491231 0.000000 7.578092 4.755253 2.876058 8.475458 1.371839 5.176774 4.223591 2.559840 1.459180 5.016782 3.895355 6.591327 5.035914 7.107435 0.000000 3.673248 2.397557 3.744764 2.455573 5.671450 2.915923 2.538838 4.917765 6.175427 4.340596 5.156250 2.535214 1.452947 1.390693 6.460723 0.000000 7.302564 6.380767 3.750719 8.921982 3.746853 5.210259 4.892546 2.515276 1.431662 4.388167 2.992604 6.658388 6.192307 7.635479 2.473328 7.424619 0.000000 8.955960 6.058386 4.311730 9.912936 2.425165 6.574536 5.660223 3.852341 2.491024 6.290361 5.055553 8.005270 6.441142 8.544869 1.437479 7.876889 2.812049 0.000000 8.700625 7.376070 4.920341 10.267032 4.238480 6.579341 6.152517 3.814505 2.484259 5.786852 4.390985 8.035646 7.353246 8.959951 2.867246 8.655217 1.398764 2.447571 0.000000 9.444150 7.227915 5.139088 10.709828 3.709032 7.164159 6.469047 4.335163 2.867988 6.609986 5.255880 8.628418 7.451957 9.358715 2.472698 8.846922 2.435840 1.396075 1.425737 0.000000 2.622241 5.833481 3.903263 5.052997 6.319008 2.173782 3.424851 3.461555 4.735736 1.094487 2.177817 2.735084 4.730581 4.234357 6.012204 4.979358 5.073844 7.225100 6.452239 7.412856 0.000000 4.991449 6.102304 3.424146 7.076307 5.050614 3.430070 3.869307 2.204723 2.825228 2.153009 1.091742 4.675021 5.391011 5.969027 4.276156 6.224796 2.691735 5.210505 4.017168 5.115640 2.501671 0.000000 4.577583 2.631342 4.610911 2.764261 6.225047 4.011225 3.521008 5.868884 7.042761 5.435391 6.214282 3.540281 2.173848 2.172393 7.164239 1.095875 8.348300 8.542927 9.526150 9.604503 6.066215 7.291543 0.000000 6.892170 6.846810 4.097032 8.780429 4.649546 5.044034 5.032776 2.725168 2.185400 3.979641 2.629093 6.424460 6.460125 7.567448 3.469209 7.557491 1.094090 3.905889 2.143126 3.418909 4.465262 1.966513 8.552583 0.000000 9.742180 6.273787 4.960001 10.475545 2.638200 7.329910 6.279418 4.735082 3.478438 7.192844 6.024426 8.718100 6.850823 9.108116 2.181674 8.303593 3.908909 1.096870 3.444590 2.167009 8.171099 6.259575 8.857707 5.002757 0.000000 9.328401 8.418948 5.884790 11.071188 5.332708 7.343152 7.059160 4.684122 3.471447 6.403441 5.018760 8.773658 8.328675 9.797097 3.961540 9.587169 2.169128 3.438299 1.094294 2.192851 6.933044 4.433704 10.494453 2.467846 4.348502 0.000000 10.536019 8.192478 6.211173 11.795565 4.584136 8.260079 7.548057 5.431075 3.963938 7.690154 6.325447 9.724213 8.487108 10.441213 3.461421 9.896886 3.429513 2.160323 2.189822 1.095951 8.468923 6.120782 10.624855 4.321423 2.492237 2.526885 0.000000 3.684923 5.073812 6.266006 1.016540 8.388591 4.617876 4.937387 7.234770 8.619684 5.876365 7.059864 3.368612 4.177835 2.096685 9.092456 2.736600 9.730636 10.524613 11.048583 11.403316 6.054150 8.008680 2.627041 9.655770 11.010035 11.893346 12.477136 0.000000 2.214258 5.695644 6.078674 1.023663 8.499525 3.932676 4.743630 6.753493 8.211687 4.907511 6.240707 2.472866 4.539792 2.049001 8.950969 3.341854 9.130885 10.381809 10.508322 11.073699 4.805156 7.050592 3.770830 8.867312 11.022436 11.239919 12.168111 1.772701 0.000000 8.321075 4.031651 3.526047 8.573194 1.018378 5.933990 4.641573 3.983966 3.397807 6.240050 5.423105 7.154401 4.815483 7.236936 2.079038 6.246289 4.551629 2.614559 4.811892 4.005629 7.321026 6.053605 6.659601 5.524585 2.383766 5.888590 4.702046 8.982874 9.247142 0.000000 6.506777 2.706139 1.756297 6.854621 1.045484 4.127766 2.828018 2.554461 2.633070 4.546414 3.935611 5.341612 3.174688 5.498770 2.065005 4.627635 4.047672 3.356525 4.820066 4.533430 5.639889 4.754899 5.207191 4.778073 3.677061 5.899888 5.486412 7.343116 7.479234 1.815015 0.000000 C15H11N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 254.17939999999987 AuxInfo=1/0/N:19,20,17,18,10,11,16,9,6,15,14,8,13,7,12,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.1,20.1/rA:31O1O1N2NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s3s6;s3;s8;s6;s8s10;s1s6;s2s7;s4s12;s5s9;s13s14;s9;s15;s17;s18s19;s10;s11;s16;s17;s18;s19;s20;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8807799 0.1863571 0.1538135 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= 53103 LenC2= 8810 LenP2D= 28994. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 1.94D-04 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 213 214 214 214 214 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -891.458748100244 -891.458642780252 0.000105319992 -891.106045568286 0.352597211966 -891.342214279009 -0.236168710724 -891.695327263005 -0.353112983996 -891.756572367618 -0.061245104613 -891.785260657307 -0.028688289689 -891.789337718952 -0.004077061645 -891.790628541010 -0.001290822058 -891.790814551092 -0.000186010082 -891.790840770202 -0.000026219110 -891.790843911145 -0.000003140943 -891.790922686446 -0.000078775301 -891.790916856229 0.000005830217 -891.790923260549 -0.000006404320 -891.790923336875 -0.000000076326 -891.790923443638 -0.000000106763 -891.790923491335 -0.000000047697 -891.790923494519 -0.000000003184 -891.790923494693 -0.000000000174 -891.790923494712 -0.000000000019 -891.790923494722 -0.000000000010 -891.790923495 22 8.875067376620e+02 -4.872943593904e+03 1.696753891636e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082489. IVT= 169936 IEndB= 169936 NGot= 2818572288 MDV= 2512034472 LenX= 2512034472 LenY= 2511984747 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= 24753 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 2818571752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311921915. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.10D-14 1.04D-09 XBig12= 4.89D+03 5.82D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.10D-14 1.04D-09 XBig12= 8.39D+02 4.25D+00. 93 vectors produced by pass 2 Test12= 1.10D-14 1.04D-09 XBig12= 4.36D+00 2.50D-01. 93 vectors produced by pass 3 Test12= 1.10D-14 1.04D-09 XBig12= 2.60D-03 5.53D-03. 85 vectors produced by pass 4 Test12= 1.10D-14 1.04D-09 XBig12= 5.71D-07 8.12D-05. 21 vectors produced by pass 5 Test12= 1.10D-14 1.04D-09 XBig12= 5.20D-11 8.09D-07. 2 vectors produced by pass 6 Test12= 1.10D-14 1.04D-09 XBig12= 6.82D-15 7.10D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 480 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 461.331 -30.029 217.216 -0.029 -0.061 72.294 1234.908 -300.426 664.717 -0.272 -0.289 109.407 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1795.100S Sat Sep 2 15:46:44 2017 -18.77413 -18.74779 -14.04105 -14.01452 -13.99721 -10.00739 -9.98603 -9.98439 -9.96917 -9.96570 -9.96172 -9.93618 -9.93545 -9.92861 -9.92241 -9.91434 -9.91368 -9.91207 -9.90580 -9.90210 -0.96739 -0.93874 -0.88639 -0.87039 -0.84152 -0.76979 -0.76328 -0.74087 -0.71493 -0.67644 -0.66110 -0.63867 -0.60090 -0.59972 -0.55875 -0.54653 -0.53657 -0.52072 -0.49552 -0.47874 -0.47602 -0.46221 -0.44745 -0.44163 -0.42832 -0.40844 -0.40404 -0.39744 -0.38718 -0.38346 -0.37611 -0.37376 -0.36887 -0.35690 -0.35096 -0.34408 -0.33921 -0.32151 -0.31247 -0.31041 -0.27922 -0.27391 -0.26565 -0.23563 -0.22326 -0.22176 -0.20774 -0.20224 -0.17629 -0.14180 -0.08976 -0.06891 -0.02628 -0.01686 -0.00610 0.03797 0.04814 0.07888 0.08217 0.09269 0.10181 0.10604 0.12185 0.12727 0.13268 0.13407 0.14309 0.14770 0.16162 0.16491 0.18698 0.19224 0.19431 0.19902 0.20722 0.21338 0.21606 0.23700 0.23826 0.23954 0.24175 0.26279 0.26355 0.26395 0.27233 0.28527 0.28562 0.29761 0.30140 0.30701 0.31385 0.31795 0.32977 0.33046 0.33917 0.34455 0.34765 0.35747 0.36556 0.36720 0.37355 0.37560 0.37760 0.38584 0.39294 0.39774 0.40202 0.41064 0.41439 0.41659 0.41926 0.42797 0.43129 0.44004 0.45604 0.45964 0.47171 0.47507 0.48289 0.49465 0.50012 0.51722 0.51981 0.53110 0.54341 0.55353 0.56941 0.57708 0.58306 0.59021 0.61683 0.62717 0.63715 0.65705 0.66976 0.67180 0.68375 0.70197 0.71436 0.73537 0.75452 0.76821 0.78389 0.79869 0.80820 0.82548 0.83959 0.84554 0.87630 0.89407 0.91794 0.93079 0.93985 0.94642 0.96485 0.97747 0.98252 0.99918 1.01739 1.03406 1.05212 1.05479 1.07282 1.09146 1.12992 1.13089 1.14981 1.17191 1.18266 1.22383 1.25014 1.27682 1.30177 1.33412 1.36198 1.39506 1.41825 1.47180 1.50224 1.52481 1.68484 1.74053 22.23570 22.39269 22.48425 22.52821 22.55162 22.56921 22.57227 22.62304 22.63071 22.67209 22.68903 22.72862 22.73395 22.75526 22.78170 31.46106 31.52499 31.56356 41.53494 41.57125 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H -0.230021 -0.224544 -0.148040 -0.654056 -0.666473 0.424710 -0.257981 0.166728 0.249945 -0.296433 -0.295276 -0.156361 0.091823 0.428740 0.285686 -0.531443 -0.345539 -0.406117 -0.297173 -0.207418 0.283156 0.229411 0.252849 0.209753 0.218021 0.228176 0.226918 0.323165 0.356197 0.293087 0.448512 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N N N C C C C C C C C C C C C C C C -0.230021 -0.224544 -0.148040 0.025306 0.075126 0.424710 -0.257981 0.166728 0.249945 -0.013277 -0.065865 -0.156361 0.091823 0.428740 0.285686 -0.278595 -0.135786 -0.188096 -0.068997 0.019500 0.00000 3.73979051e-01 -3.14498544e-01 1.84054881e-03 4.61330570e+02 -3.00285954e+01 2.17215834e+02 -2.89585910e-02 -6.10934648e-02 7.22938598e+01 -5.0532 -0.0005 -0.0001 0.0003 6.0383 6.7402 39.8587 44.8921 86.6124 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.8581 44.8807 86.6108 101.2903 108.3033 157.6901 187.1719 218.3901 233.5670 252.3914 276.8930 325.5916 377.6644 383.2210 403.2411 424.4609 435.4309 461.8457 474.5243 479.5876 513.7987 521.3751 525.3866 539.7422 556.3396 570.4882 639.2460 646.3135 660.4313 679.7646 713.3518 735.7316 744.0293 754.9099 762.6369 811.3025 818.8744 847.9367 854.8980 857.0879 882.2736 939.2153 968.8312 974.7370 976.9978 998.6306 1013.4121 1036.2954 1046.5823 1062.1077 1095.2345 1146.3762 1159.6408 1178.3782 1248.0805 1271.7974 1278.9932 1300.8832 1316.8773 1332.3937 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