Gaussian 09 GINC-KIMIK2072 CBGUSER 000269748 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.16319999999996 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19032.inp" -scrdir="/scratch/" chk=000269748.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000269748 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 14 15 16 4 7 8 6 16 6 9 10 17 11 18 12 19 14 20 15 21 13 22 13 23 24 25 26 1.3591 1.3578 1.156 1.4832 1.4039 1.4036 1.3458 1.4375 1.4715 1.4047 1.4024 1.0982 1.3969 1.0901 1.3974 1.089 1.403 1.0872 1.4046 1.0881 1.399 1.0897 1.3986 1.0894 1.0892 1.0968 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 4 4 7 3 3 6 6 6 9 4 4 5 3 3 11 3 3 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 1 1 9 1 1 10 1 3 3 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 15 7 8 8 6 16 16 9 10 10 5 17 17 11 18 18 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 12 24 24 9 25 25 10 26 26 117.9365 120.038 119.9419 120.0199 122.3044 115.0386 122.6538 119.4279 121.5697 118.99 125.5571 119.9838 114.4532 119.8013 120.1606 120.0381 119.8052 120.1839 120.0082 118.651 120.9302 120.4162 118.6628 121.0047 120.3324 120.1996 119.803 119.9973 120.192 119.8222 119.9857 119.9809 119.9961 120.0228 122.8789 115.9525 121.1686 122.8794 116.046 121.0745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A41 A42 2 2 16 16 4 4 1 1 -1 -2 180.776 estimate D2E/DX2|estimate D2E/DX2 179.8925 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 15 15 14 14 7 7 8 8 4 4 8 8 4 4 7 7 3 3 16 16 9 9 10 10 6 6 10 10 6 6 9 9 3 3 18 18 3 3 19 19 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 23 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 15 15 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 9 25 10 26 6 16 6 16 11 18 11 18 12 19 12 19 5 17 5 17 4 17 4 17 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 1 25 1 25 1 26 1 26 12 24 12 24 11 24 11 24 -0.2753 179.7933 0.0693 -179.7806 -127.0806 52.2834 52.7676 -127.8683 179.4506 -0.4905 -0.3976 179.6614 -179.6213 0.9736 0.227 -179.1781 179.8291 0.759 0.5134 -178.5567 -129.683 49.4322 51.6108 -129.274 -179.1434 1.444 -0.4037 -179.8162 178.9256 -1.1556 0.2139 -179.8673 0.2753 -179.8714 -179.7835 0.0698 0.0666 -179.8083 179.4727 -0.4022 0.4473 -179.6248 179.863 -0.2091 -0.0441 179.7985 -179.9634 -0.1209 0.0175 179.8519 -179.8355 -0.0011 -0.1894 179.9762 179.6853 -0.1491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6101 LenP2D= 20658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.80D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00269 0.00358 0.01741 0.01763 0.01854 0.02006 0.02037 0.02040 0.02045 0.02069 0.02072 0.02085 0.02096 0.02102 0.02108 0.02111 0.02115 0.02121 0.02189 0.02324 0.02476 0.02901 0.07983 0.08388 0.15042 0.15885 0.15971 0.15999 0.16000 0.16001 0.16014 0.16023 0.16032 0.16077 0.21860 0.21993 0.22018 0.22465 0.22925 0.23470 0.23667 0.24480 0.25158 0.25807 0.33375 0.33978 0.33991 0.34036 0.34583 0.34834 0.34855 0.34887 0.34908 0.34929 0.35136 0.35713 0.40145 0.41013 0.41613 0.41767 0.42895 0.44729 0.44987 0.45435 0.45735 0.45862 0.48085 0.50417 0.51098 0.52416 0.61501 1.14122 RFO step: Lambda=-2.33758425D-08. 1 2 0.00040826 0.00000009 0.00000007 0.00000004 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 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 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 2.58464 2.58699 2.26228 2.82466 2.68953 2.69116 2.61399 2.72529 2.77312 2.69877 2.69721 2.07524 2.66500 2.07050 2.66211 2.07001 2.66242 2.07178 2.66471 2.06218 2.67051 2.06964 2.67476 2.07005 2.06972 2.07051 2.07033 2.03090 2.09701 2.12171 2.06446 2.14522 2.01422 2.12360 2.04533 2.20633 2.03152 2.29524 2.01246 1.97542 2.10941 2.08867 2.08508 2.10754 2.10104 2.07406 2.09758 2.09780 2.08781 2.08217 2.12605 2.07497 2.09955 2.08712 2.09651 2.10138 2.08755 2.09414 2.08378 2.10063 2.09871 2.15467 2.02089 2.10762 2.16953 2.01665 2.09701 3.18652 3.14361 -0.00007 3.14157 -0.00046 3.14059 -2.79887 0.32425 0.34623 -2.81384 3.12314 -0.00971 -0.02184 3.12849 -3.12248 0.05497 0.02256 -3.08317 -3.11669 0.03890 0.04451 -3.08309 -3.11459 0.01324 0.03073 -3.12462 -3.13956 0.00253 -0.00132 3.14076 3.13871 -0.00287 0.00083 -3.14076 0.00670 -3.13573 3.13957 -0.00286 -0.00816 -3.13345 3.09812 -0.02717 0.00099 -3.14065 -3.14110 0.00045 0.00006 -3.14097 -3.14154 0.00062 0.00821 3.13759 -3.13255 -0.00317 -0.00748 -3.13687 3.11775 -0.01165 -0.00001 0.00002 -0.00003 -0.00006 0.00000 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 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 0.00001 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 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00008 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00004 0.00000 0.00003 0.00004 -0.00002 -0.00003 -0.00003 -0.00004 0.00007 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00018 0.00035 -0.00003 0.00011 -0.00002 0.00007 0.00048 0.00034 0.00064 0.00050 0.00002 0.00005 -0.00013 -0.00009 0.00002 0.00002 0.00018 0.00017 0.00018 0.00002 0.00033 0.00017 0.00022 0.00037 0.00026 0.00041 -0.00001 -0.00003 -0.00005 -0.00007 -0.00004 0.00001 0.00000 0.00005 0.00001 -0.00001 -0.00002 -0.00005 -0.00011 -0.00008 -0.00011 -0.00008 0.00007 -0.00008 0.00009 -0.00007 0.00004 -0.00006 -0.00001 -0.00010 0.00006 0.00002 0.00008 0.00004 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00004 0.00000 -0.00010 0.00001 0.00004 0.00004 0.00005 -0.00007 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 -0.00004 0.00005 0.00008 -0.00013 -0.00005 0.00008 -0.00003 0.00005 -0.00004 0.00000 0.00003 -0.00003 -0.00001 0.00001 -0.00006 0.00005 0.00002 -0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 0.00002 -0.00002 0.00000 0.00000 -0.00010 -0.00016 0.00019 -0.00002 0.00025 0.00025 0.00014 0.00019 0.00007 0.00004 0.00002 0.00011 0.00008 -0.00002 0.00005 -0.00009 -0.00001 0.00000 0.00002 0.00012 0.00013 -0.00059 -0.00061 -0.00056 -0.00057 0.00002 0.00006 -0.00001 0.00003 -0.00019 -0.00019 -0.00016 -0.00016 -0.00007 -0.00007 -0.00005 -0.00004 0.00003 0.00003 -0.00005 -0.00005 0.00018 -0.00019 0.00014 -0.00023 0.00018 -0.00010 0.00019 -0.00009 0.00001 0.00003 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00005 -0.00003 -0.00018 -0.00001 0.00005 0.00004 0.00004 -0.00006 0.00004 0.00004 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00008 -0.00010 -0.00001 0.00006 -0.00006 0.00001 -0.00008 0.00007 0.00001 -0.00003 0.00002 0.00000 -0.00009 0.00009 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00002 -0.00003 0.00002 -0.00018 0.00024 -0.00019 0.00031 -0.00004 0.00031 0.00074 0.00048 0.00082 0.00057 0.00006 0.00007 -0.00002 -0.00001 0.00000 0.00008 0.00009 0.00016 0.00018 0.00004 0.00045 0.00030 -0.00037 -0.00024 -0.00030 -0.00016 0.00001 0.00003 -0.00006 -0.00004 -0.00023 -0.00019 -0.00016 -0.00012 -0.00006 -0.00008 -0.00007 -0.00009 -0.00008 -0.00005 -0.00015 -0.00012 0.00025 -0.00028 0.00023 -0.00030 0.00022 -0.00015 0.00018 -0.00019 0.00007 0.00005 0.00009 0.00006 0.00000 0.00002 -0.00003 -0.00001 2.58463 2.58704 2.26225 2.82448 2.68952 2.69121 2.61403 2.72534 2.77306 2.69880 2.69726 2.07526 2.66500 2.07053 2.66209 2.07002 2.66243 2.07179 2.66468 2.06220 2.67052 2.06965 2.67479 2.07006 2.06972 2.07051 2.07032 2.03087 2.09704 2.12168 2.06446 2.14523 2.01430 2.12350 2.04532 2.20639 2.03147 2.29525 2.01238 1.97548 2.10942 2.08864 2.08510 2.10754 2.10095 2.07415 2.09761 2.09776 2.08781 2.08219 2.12602 2.07498 2.09955 2.08711 2.09652 2.10138 2.08757 2.09412 2.08378 2.10065 2.09869 2.15469 2.02090 2.10759 2.16955 2.01662 2.09702 3.18634 3.14385 -0.00026 -3.14131 -0.00050 3.14091 -2.79813 0.32473 0.34705 -2.81327 3.12321 -0.00964 -0.02187 3.12848 -3.12247 0.05505 0.02265 -3.08301 -3.11651 0.03893 0.04496 -3.08278 -3.11497 0.01300 0.03043 -3.12478 -3.13956 0.00255 -0.00138 3.14073 3.13849 -0.00306 0.00067 -3.14087 0.00664 -3.13581 3.13950 -0.00295 -0.00824 -3.13350 3.09796 -0.02730 0.00124 -3.14092 -3.14087 0.00015 0.00028 -3.14112 -3.14136 0.00043 0.00828 3.13763 -3.13246 -0.00310 -0.00748 -3.13685 3.11772 -0.01165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.001663 0.000408 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.672475e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 14 15 16 4 7 8 6 16 6 9 10 17 11 18 12 19 14 20 15 21 13 22 13 23 24 25 26 1.3677 1.369 1.1971 1.4947 1.4232 1.4241 1.3833 1.4422 1.4675 1.4281 1.4273 1.0982 1.4103 1.0957 1.4087 1.0954 1.4089 1.0963 1.4101 1.0913 1.4132 1.0952 1.4154 1.0954 1.0953 1.0957 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 4 4 7 3 3 6 6 6 9 4 4 5 3 3 11 3 3 12 5 5 14 5 5 15 7 7 13 8 8 13 11 11 12 1 1 9 1 1 10 1 3 3 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 15 7 8 8 6 16 16 9 10 10 5 17 17 11 18 18 12 19 19 14 20 20 15 21 21 13 22 22 13 23 23 12 24 24 9 25 25 10 26 26 116.3619 120.1499 121.5651 118.2848 122.9119 115.4061 121.6732 117.1887 126.4134 116.3976 131.5074 115.3055 113.183 120.8603 119.6717 119.4661 120.7534 120.3807 118.8347 120.1826 120.1949 119.6225 119.2994 121.8136 118.887 120.2955 119.5833 120.1211 120.4001 119.608 119.9853 119.3919 120.3574 120.247 123.4537 115.7883 120.758 124.3048 115.5455 120.1497 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A41 2 16 4 1 -1 182.574 -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 15 15 14 14 7 7 8 8 4 4 8 8 4 4 7 7 3 3 16 16 9 9 10 10 6 6 10 10 6 6 9 9 3 3 18 18 3 3 19 19 5 5 20 20 5 5 21 21 7 7 22 22 8 8 23 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 15 15 4 4 4 4 7 7 7 7 8 8 8 8 6 6 6 6 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 9 25 10 26 6 16 6 16 11 18 11 18 12 19 12 19 5 17 5 17 4 17 4 17 14 20 14 20 15 21 15 21 13 22 13 22 13 23 13 23 1 25 1 25 1 26 1 26 12 24 12 24 11 24 11 -0.004 -180.0016 -0.0263 179.9427 -160.3635 18.578 19.8375 -161.221 178.9429 -0.5564 -1.2516 179.2491 -178.9048 3.1497 1.2926 -176.6529 -178.573 2.2287 2.5504 -176.6479 -178.453 0.7585 1.7609 -179.0276 -179.8836 0.1447 -0.0758 179.9525 179.8351 -0.1645 0.0476 -179.952 0.3837 -179.6641 179.884 -0.1638 -0.4678 -179.5336 177.509 -1.5568 0.0566 -179.9459 -179.9715 0.0259 0.0033 -179.9643 -179.9971 0.0353 0.4702 179.7705 -179.4818 -0.1815 -0.4284 -179.7295 178.6339 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 196.16319999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.457301 0.000000 6.638255 3.484168 0.000000 5.200970 2.593417 1.483177 0.000000 2.815850 3.743939 3.869232 2.505932 0.000000 4.287086 3.512636 2.478771 1.345766 1.471535 0.000000 7.564606 3.770735 1.403933 2.501103 4.887230 3.588585 0.000000 7.281694 4.606443 1.403551 2.499565 4.504999 3.086408 2.431596 0.000000 2.426083 4.821061 4.865366 3.615942 1.404717 2.483925 5.732792 5.523786 0.000000 2.426384 3.567540 4.574838 3.151445 1.402386 2.508566 5.631990 5.154208 2.418557 0.000000 8.898590 5.034830 2.423185 3.781522 6.165386 4.785668 1.396925 2.800407 6.982907 6.931140 0.000000 8.661253 5.684644 2.423327 3.780944 5.869241 4.424216 2.800536 1.397417 6.814629 6.550711 2.422507 0.000000 9.386598 5.865728 2.798402 4.281560 6.581260 5.125086 2.423764 2.423718 7.454362 7.325300 1.398989 1.398551 0.000000 1.359071 5.548042 6.165480 4.823080 2.414890 3.762558 7.024157 6.830169 1.403035 2.757127 8.315374 8.154250 8.817299 0.000000 1.357794 4.548578 5.949359 4.500456 2.414409 3.779373 6.947620 6.547240 2.756936 1.404635 8.275815 7.944431 8.714228 2.328033 0.000000 5.178185 1.155956 2.463942 1.437522 2.977164 2.442374 3.007507 3.593906 4.121590 3.125931 4.338468 4.761868 5.064352 5.067910 4.331574 0.000000 4.831585 4.550675 2.704219 2.119956 2.170085 1.098167 3.837854 2.927907 2.783954 3.319110 4.827265 4.145444 4.954522 4.124249 4.489623 3.435322 0.000000 7.387071 3.377879 2.167271 2.715622 4.902667 3.811808 1.090062 3.420316 5.643962 5.623133 2.159659 3.890592 3.411349 6.851232 6.837619 2.825081 4.246971 0.000000 6.865466 4.881299 2.166330 2.713321 4.204411 2.930759 3.419551 1.089043 5.264522 4.739800 3.889415 2.158938 3.410089 6.496848 6.095967 3.853247 2.668898 4.321786 0.000000 3.400674 5.354541 4.856583 3.832142 2.173714 2.709243 5.599536 5.499262 1.087159 3.413018 6.755456 6.674976 7.228631 2.166770 3.843603 4.551630 2.690575 5.522171 5.345238 0.000000 3.401052 3.144627 4.325068 3.013887 2.173206 2.752177 5.417377 4.816262 3.414777 1.088136 6.662922 6.185775 6.991118 3.844734 2.168135 2.798893 3.618554 5.488752 4.379741 4.329743 0.000000 9.675874 5.585844 3.410593 4.656000 7.011222 5.688211 2.156849 3.890106 7.753559 7.787614 1.089700 3.410034 2.160780 9.064058 9.094648 5.036428 5.769068 2.484186 4.979107 7.475511 7.542522 0.000000 9.285003 6.601707 3.410545 4.654969 6.543652 5.141596 3.889976 2.157289 7.483021 7.177699 3.409788 1.089449 2.160054 8.800270 8.552627 5.675679 4.733384 4.980027 2.483877 7.346658 6.780495 4.309717 0.000000 10.463533 6.877978 3.887600 5.370756 7.653720 6.191412 3.409928 3.410165 8.498081 8.404437 2.160352 2.160242 1.089198 9.871403 9.795560 6.123795 5.957432 4.309479 4.308588 8.224737 8.053145 2.488329 2.488016 0.000000 2.086834 6.502872 7.029278 5.748516 3.421434 4.662575 7.811420 7.699911 2.182781 3.853270 9.073363 8.979638 9.599821 1.096847 3.302169 6.033851 4.890607 7.593971 7.393010 2.521122 4.940392 9.775095 9.620569 10.631545 0.000000 2.087097 4.920165 6.686225 5.258106 3.420417 4.686004 7.686585 7.245184 3.853551 2.183585 9.006990 8.634922 9.428373 3.303481 1.097266 4.899347 5.435496 7.570752 6.752838 4.939770 2.520519 9.824456 9.210612 10.503729 4.168809 0.000000 1.4590068 0.2517621 0.2365374 -9.94532 -9.94512 -9.94426 -9.93736 -9.92699 -9.92575 -9.92246 -9.92102 -9.92043 -9.91994 -9.91960 -0.87811 -0.86423 -0.81300 -0.78499 -0.74483 -0.70716 -0.69765 -0.68668 -0.62555 -0.58728 -0.57473 -0.55966 -0.55446 -0.50368 -0.48510 -0.45832 -0.43865 -0.43443 -0.42644 -0.42304 -0.40437 -0.39776 -0.39399 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-0.02111 -0.01295 0.00790 -0.02117 -0.00638 0.00687 -0.13528 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 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C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15977 0.83035 0.89371 0.73028 1.17809 0.88097 0.86345 0.28914 0.06037 0.10461 1.16036 0.82964 0.94815 0.74408 0.84085 1.07253 0.82801 0.19818 0.14627 0.20821 1.17432 0.81385 0.75396 0.43782 0.89113 0.82679 0.90122 -0.12268 0.13615 -0.14256 1.17430 0.81392 0.75553 0.37931 0.93947 0.87292 0.82361 -0.12774 -0.11823 0.22204 1.17435 0.81393 0.76091 0.38356 0.91402 0.86366 0.83669 -0.14942 -0.03039 0.02922 1.17438 0.81386 0.75358 0.57983 0.91881 0.94547 0.74919 0.05688 0.18602 0.23163 1.17436 0.81399 0.75344 0.54733 0.92326 0.80653 0.89754 0.06830 0.21447 0.18575 1.17436 0.81398 0.75328 0.54340 0.93162 0.79880 0.89710 0.10123 0.21764 0.17263 1.17435 0.81401 0.75348 0.54307 0.92595 0.86469 0.84180 0.00772 0.20450 0.19577 1.17436 0.81396 0.75490 0.54648 0.93204 0.85464 0.84265 0.04459 0.16297 0.20622 1.17439 0.81411 0.75683 0.51213 0.92459 0.79581 0.89984 0.03905 0.18754 0.11608 1.17439 0.81411 0.75617 0.51246 0.92033 0.79952 0.90121 0.00149 0.21968 0.12749 1.17440 0.81414 0.75707 0.52167 0.94343 0.79330 0.88113 0.14942 0.18314 0.01805 1.17442 0.81416 0.76817 0.49531 0.92904 0.83483 0.82293 0.16624 0.16064 0.17454 1.17442 0.81416 0.76892 0.49597 0.91888 0.84814 0.81873 0.15761 0.17151 0.16761 1.17454 0.81348 0.77941 0.34424 0.80740 0.95023 0.81007 0.23751 0.16849 0.20292 0.51127 0.22576 0.51666 0.23007 0.51824 0.22899 0.51673 0.23702 0.51501 0.22746 0.51790 0.24521 0.51828 0.24606 0.51821 0.24344 0.51562 0.24085 0.51505 0.23918 3.7438 3.8147 0.6090 5.3795 -96.4029 -99.1591 -86.1889 -0.1299 -0.8160 -2.5299 -2.4859 -5.2421 7.7280 -0.1299 -0.8160 -2.5299 168.8110 37.2150 -0.7348 -14.5814 6.5564 -8.3774 2.8348 -0.4779 5.1449 30.2049 -5405.5828 -834.2714 -400.9118 95.5087 10.1161 2.4007 -59.4963 14.6050 -18.3218 -950.2311 -851.4080 -174.1797 -25.4201 22.8321 11.5295 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 0 196.16319999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.938090 0.000000 6.816365 3.526354 0.000000 5.409777 2.638647 1.494745 0.000000 2.882389 3.948936 3.946570 2.599500 0.000000 4.346376 3.582525 2.528750 1.383266 1.467472 0.000000 7.912019 3.539892 1.423237 2.529204 5.109815 3.784681 0.000000 7.309994 4.882332 1.424102 2.547725 4.465535 3.020080 2.444282 0.000000 2.445452 5.375045 4.972052 3.813054 1.428125 2.471477 6.245670 5.168642 0.000000 2.457320 3.502294 4.721035 3.233583 1.427305 2.584053 5.655607 5.513620 2.426777 0.000000 9.220556 4.878783 2.464454 3.828825 6.372605 4.972660 1.410259 2.821903 7.403852 7.022424 0.000000 8.708030 5.922872 2.462572 3.838943 5.867062 4.416974 2.819312 1.408726 6.519829 6.906779 2.442092 0.000000 9.580605 5.930600 2.853204 4.347784 6.698821 5.234881 2.448796 2.450700 7.528605 7.569718 1.413171 1.415420 0.000000 1.367734 6.175462 6.302072 5.040736 2.459207 3.774351 7.526870 6.565012 1.408894 2.771696 8.738428 7.923833 8.919796 0.000000 1.368976 4.707170 6.110468 4.631232 2.448565 3.839572 7.062512 6.825222 2.752759 1.410106 8.428701 8.229200 8.950590 2.325429 0.000000 5.522611 1.197145 2.482700 1.442163 3.116103 2.467427 2.858611 3.786293 4.522044 3.088541 4.260820 4.929088 5.128550 5.509088 4.455087 0.000000 4.832897 4.590910 2.678046 2.101910 2.151342 1.098169 4.050473 2.634112 2.565669 3.493341 5.019503 3.964572 4.992316 3.973421 4.596260 3.425867 0.000000 7.867962 2.845977 2.184026 2.737662 5.222193 4.083246 1.095663 3.440703 6.485514 5.502309 2.170132 3.914942 3.437097 7.662261 6.882637 2.498260 4.586771 0.000000 6.768991 5.318573 2.192225 2.780685 4.054301 2.742303 3.444445 1.095401 4.512686 5.253878 3.916453 2.161680 3.433921 5.899699 6.457168 4.156977 2.073184 4.357797 0.000000 3.420737 6.023609 4.943285 4.051023 2.194633 2.674081 6.289456 4.849494 1.096336 3.433491 7.303670 6.106849 7.232614 2.171151 3.848181 5.035513 2.291296 6.696797 4.059671 0.000000 3.419134 2.550777 4.510694 3.043057 2.206854 2.884845 5.220847 5.520759 3.438786 1.091260 6.623062 6.859935 7.341047 3.860889 2.160088 2.426560 3.942626 4.893275 5.459128 4.372428 0.000000 10.073859 5.291638 3.451770 4.699127 7.271084 5.919294 2.171024 3.917084 8.364741 7.801775 1.095208 3.437541 2.179430 9.669472 9.205121 4.885330 6.045857 2.489919 5.011549 8.317631 7.298255 0.000000 9.230485 6.933765 3.450845 4.715936 6.473384 5.078298 3.914611 2.170090 6.937503 7.618654 3.436390 1.095424 2.180175 8.331894 8.881177 5.899828 4.441699 5.010231 2.478377 6.378858 7.679719 4.345893 0.000000 10.653901 6.944908 3.948454 5.443024 7.774427 6.307939 3.442354 3.442831 8.559475 8.663964 2.181994 2.182839 1.095251 9.958646 10.042683 6.193621 6.004664 4.341625 4.334768 8.205207 8.431734 2.516314 2.514622 0.000000 2.091671 7.257957 7.151506 5.979915 3.457807 4.653220 8.424173 7.261652 2.182746 3.866962 9.576348 8.570596 9.648347 1.095666 3.303293 6.553366 4.656055 8.628837 6.500042 2.511159 4.955383 10.538928 8.870092 10.653902 0.000000 2.089949 4.902228 6.849979 5.355845 3.445965 4.750622 7.672320 7.683343 3.847906 2.177275 9.068187 9.075708 9.703028 3.301212 1.095569 4.912273 5.593332 7.359376 7.392902 4.942825 2.487551 9.768067 9.783129 10.798241 4.173207 0.000000 1.3715404 0.2530038 0.2151374 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= 177 177 177 177 178 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6786 NPrTT= 35346 LenC2= 6056 LenP2D= 20486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.02D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 177 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.883508566155 -647.918860138845 -0.035351572690 -647.972165058315 -0.053304919470 -647.829076096137 0.143088962178 -648.052480068049 -0.223403971912 -648.060488238512 -0.008008170463 -648.060968765902 -0.000480527390 -648.061091831069 -0.000123065167 -648.061098844730 -0.000007013661 -648.061072886658 0.000025958072 -648.061071787795 0.000001098862 -648.061073175637 -0.000001387841 -648.061073193450 -0.000000017814 -648.061073243116 -0.000000049665 -648.061073245809 -0.000000002693 -648.061073245955 -0.000000000146 -648.061073245981 -0.000000000026 -648.061073245982 -0.000000000002 -648.061073246 18 6.454033106642e+02 -3.321586892032e+03 1.119901884337e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.47290699e+00 1.50082343e+00 2.39587739e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.012147844 -0.000761860 -0.000363068 -0.020384086 -0.087535447 -0.014837937 -0.007306545 -0.001201169 0.000945170 0.016637801 -0.014433186 -0.001152042 0.011462649 0.001859295 0.001217048 -0.017642238 0.018415991 0.004699571 -0.000644795 -0.005402227 -0.005111337 -0.002439666 0.004746619 0.004607747 -0.005320178 0.005555022 -0.002360669 -0.004499667 -0.008285492 0.003660426 0.005474274 -0.003696554 -0.008690154 0.004032989 0.006054543 0.008154267 0.010979255 0.002262440 0.000406096 -0.003844348 0.002703298 -0.003172612 -0.002726688 -0.004060873 0.002868379 0.015565969 0.082631505 0.011463977 0.004702977 -0.000876763 -0.003314953 -0.001933761 -0.002076744 -0.002585650 -0.003230415 0.000389403 0.003280692 0.002331988 0.003915126 -0.002887426 0.001822770 -0.002079859 0.002790283 0.002182458 -0.001012488 -0.003039407 0.001729031 0.001780824 0.003327398 0.004262042 0.000614653 0.000216668 0.000418224 -0.000417950 0.000302303 0.000517805 0.000911893 -0.000424769 0.087535447 0.015135006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -648.075984167441 -648.076013466788 -0.000029299346 -648.076013244614 0.000000222174 -648.076013572774 -0.000000328160 -648.076013613336 -0.000000040562 -648.076013628405 -0.000000015069 -648.076013628992 -0.000000000587 -648.076013629005 -0.000000000012 -648.076013628987 0.000000000017 -648.076013629 9 6.447086669901e+02 -3.295364714472e+03 1.107100377967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.15983 0.83028 0.89725 0.74863 1.16949 0.92613 0.80597 0.28333 -0.10732 0.28301 1.16044 0.82960 0.95150 0.77985 0.82780 1.05539 0.81973 0.21418 0.15449 0.22915 1.17437 0.81385 0.75404 0.45116 0.88531 0.90428 0.80638 -0.12491 -0.15194 0.13353 1.17433 0.81387 0.75299 0.42319 0.93122 0.86428 0.81797 -0.13411 -0.13361 0.22089 1.17439 0.81393 0.75925 0.40616 0.90678 0.92795 0.75883 -0.14738 -0.25825 0.20787 1.17439 0.81383 0.75133 0.61483 0.91453 0.94222 0.74315 0.01053 0.15244 0.23551 1.17438 0.81399 0.75270 0.57178 0.91801 0.91543 0.77781 0.03338 0.17909 0.22163 1.17437 0.81401 0.75119 0.55784 0.92990 0.89063 0.79390 0.11040 0.14166 0.21935 1.17439 0.81399 0.75310 0.56145 0.92919 0.92899 0.75412 0.02656 0.13854 0.25237 1.17436 0.81395 0.75337 0.57325 0.92620 0.94543 0.74697 -0.01263 0.12219 0.23316 1.17441 0.81412 0.75574 0.53068 0.92528 0.90238 0.77769 0.06019 0.07271 0.21775 1.17441 0.81412 0.75517 0.53140 0.91275 0.91068 0.78114 -0.00784 0.14869 0.21618 1.17443 0.81414 0.75737 0.53604 0.93978 0.88817 0.77015 0.14180 0.02200 0.19298 1.17443 0.81415 0.76698 0.51040 0.92184 0.91309 0.74701 0.16728 0.11673 0.22010 1.17443 0.81411 0.76760 0.51420 0.92318 0.91374 0.74230 0.16657 0.12284 0.22280 1.17460 0.81347 0.78494 0.38360 0.78311 0.94863 0.79248 0.26896 0.14234 0.21138 0.51552 0.26764 0.51351 0.23316 0.51729 0.25672 0.51389 0.25963 0.51144 0.23469 0.51504 0.25033 0.51545 0.25260 0.51506 0.24863 0.51612 0.23936 0.51557 0.23803 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 N N C C C C C C C C C C C C C C H H H H H H H H H H 0.003399 -0.022124 0.353916 0.268958 0.450464 -0.352761 -0.358212 -0.383241 -0.332693 -0.276269 -0.230940 -0.236691 -0.236865 -0.352011 -0.361759 -0.303500 0.216844 0.253326 0.225991 0.226485 0.253871 0.234629 0.231950 0.236314 0.244513 0.246407 0.00000 1.46913302e+00 1.43764909e+00 8.49213068e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7342 3.6541 0.2158 5.2291 -95.0310 -91.3685 -96.8757 1.0791 -0.6187 2.7693 -0.6059 3.0566 -2.4506 1.0791 -0.6187 2.7693 181.7367 58.6711 -5.8844 -12.7172 -5.1972 -10.8877 -2.8964 -2.2419 5.1310 11.8230 -5636.5686 -1136.6566 -157.6309 138.3846 38.4542 36.1737 -61.3682 60.8645 -71.5682 -904.7108 -987.7482 -204.1973 25.4901 20.6797 18.1676 0 -648.0760136 7.103E-9 2.076E-5 -0.45049,2.2724711,-1.8219811,0.8023142,-0.4600092,2.0589163 C01 [X(C14H10N2)] 1.469133 1.4376491 0.0849213 @ -0.000016323 0.000022880 0.000004872 -0.000002620 0.000030811 0.000001188 -0.000067036 -0.000032277 -0.000017819 0.000096143 0.000032281 0.000016005 0.000045943 -0.000011047 -0.000000220 -0.000046308 -0.000000169 -0.000013198 0.000007240 0.000009917 0.000007331 0.000029709 0.000024437 0.000010453 -0.000017542 0.000007391 0.000007156 -0.000033946 -0.000001993 -0.000002009 -0.000000994 -0.000000537 0.000001904 -0.000020399 0.000003531 0.000001868 0.000010440 -0.000006397 -0.000005206 -0.000007015 -0.000011153 -0.000038665 0.000031843 -0.000021193 0.000026337 -0.000013896 -0.000047596 0.000009673 0.000007022 0.000003609 -0.000002709 -0.000004632 -0.000005776 0.000000395 -0.000008736 -0.000001691 -0.000001881 0.000003859 0.000001793 -0.000004890 0.000006651 -0.000003209 -0.000001535 -0.000000455 -0.000004382 0.000005020 0.000001433 0.000003788 -0.000005209 -0.000000862 0.000003166 0.000000237 0.000002549 0.000001178 0.000007689 -0.000002067 0.000002637 -0.000006790 196.16319999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000269748 EM64L-G09RevD.01 17-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.16319999999996 0 1 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31384.inp" -scrdir="/scratch/" chk=000269748-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 000269748 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.000142 0.000031 0.096529 0.031210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.911578e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 895.4796867161 180 424 180 54 54 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 26 26 26 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 0 196.16319999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.938090 0.000000 6.816365 3.526355 0.000000 5.409778 2.638647 1.494745 0.000000 2.882389 3.948936 3.946571 2.599501 0.000000 4.346376 3.582524 2.528750 1.383266 1.467473 0.000000 7.912020 3.539892 1.423237 2.529203 5.109815 3.784681 0.000000 7.309994 4.882331 1.424101 2.547724 4.465535 3.020079 2.444281 0.000000 2.445453 5.375045 4.972052 3.813054 1.428125 2.471477 6.245670 5.168641 0.000000 2.457320 3.502294 4.721036 3.233584 1.427304 2.584053 5.655607 5.513620 2.426777 0.000000 9.220556 4.878783 2.464454 3.828825 6.372605 4.972659 1.410259 2.821903 7.403852 7.022425 0.000000 8.708030 5.922872 2.462570 3.838942 5.867062 4.416973 2.819311 1.408726 6.519829 6.906779 2.442091 0.000000 9.580606 5.930600 2.853204 4.347783 6.698822 5.234881 2.448795 2.450700 7.528605 7.569719 1.413171 1.415420 0.000000 1.367733 6.175461 6.302072 5.040737 2.459207 3.774352 7.526870 6.565011 1.408894 2.771695 8.738428 7.923833 8.919796 0.000000 1.368976 4.707170 6.110469 4.631232 2.448565 3.839573 7.062513 6.825222 2.752759 1.410106 8.428701 8.229200 8.950590 2.325429 0.000000 5.522612 1.197145 2.482700 1.442164 3.116103 2.467427 2.858611 3.786292 4.522044 3.088541 4.260819 4.929087 5.128550 5.509088 4.455088 0.000000 4.832896 4.590909 2.678046 2.101909 2.151342 1.098168 4.050473 2.634112 2.565668 3.493340 5.019503 3.964572 4.992316 3.973421 4.596260 3.425867 0.000000 7.867963 2.845977 2.184027 2.737662 5.222193 4.083246 1.095664 3.440703 6.485514 5.502309 2.170132 3.914942 3.437097 7.662261 6.882637 2.498260 4.586771 0.000000 6.768992 5.318573 2.192224 2.780685 4.054302 2.742303 3.444445 1.095401 4.512686 5.253879 3.916453 2.161679 3.433921 5.899700 6.457169 4.156977 2.073185 4.357797 0.000000 3.420737 6.023608 4.943285 4.051022 2.194633 2.674080 6.289455 4.849493 1.096336 3.433490 7.303670 6.106848 7.232614 2.171151 3.848181 5.035512 2.291295 6.696796 4.059671 0.000000 3.419135 2.550776 4.510694 3.043058 2.206854 2.884845 5.220847 5.520758 3.438787 1.091261 6.623061 6.859934 7.341047 3.860890 2.160089 2.426559 3.942626 4.893275 5.459128 4.372427 0.000000 10.073858 5.291638 3.451769 4.699126 7.271083 5.919293 2.171023 3.917084 8.364740 7.801774 1.095208 3.437540 2.179430 9.669472 9.205121 4.885329 6.045857 2.489919 5.011548 8.317630 7.298254 0.000000 9.230485 6.933764 3.450844 4.715935 6.473384 5.078297 3.914610 2.170091 6.937503 7.618654 3.436389 1.095424 2.180175 8.331894 8.881177 5.899828 4.441699 5.010231 2.478376 6.378857 7.679719 4.345893 0.000000 10.653901 6.944908 3.948453 5.443024 7.774427 6.307938 3.442353 3.442831 8.559474 8.663963 2.181994 2.182839 1.095250 9.958645 10.042683 6.193621 6.004663 4.341626 4.334767 8.205206 8.431733 2.516314 2.514622 0.000000 2.091670 7.257957 7.151507 5.979916 3.457808 4.653220 8.424173 7.261653 2.182746 3.866962 9.576348 8.570596 9.648347 1.095667 3.303293 6.553366 4.656055 8.628837 6.500043 2.511159 4.955383 10.538928 8.870092 10.653902 0.000000 2.089949 4.902229 6.849980 5.355846 3.445965 4.750622 7.672321 7.683343 3.847906 2.177275 9.068187 9.075707 9.703028 3.301212 1.095569 4.912274 5.593332 7.359376 7.392903 4.942824 2.487552 9.768067 9.783129 10.798241 4.173207 0.000000 C14H10N2 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 0 196.16319999999996 AuxInfo=1/0/N:13,11,12,7,8,9,10,14,15,6,16,5,3,4,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.1,16.2/rA:26N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3C2HHHHHHHHHH/rB:;;s3;;s4s5;s3;s3;s5;s5;s7;s8;s11s12;s1s9;s1s10;s2s4;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3715407 0.2530038 0.2151374 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= 6786 NPrTT= 35346 LenC2= 6056 LenP2D= 20486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.02D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 177 177 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -647.915179949114 -647.968786577879 -0.053606628766 -647.973994957007 -0.005208379128 -647.751146600523 0.222848356484 -648.057591425232 -0.306444824709 -648.075133868581 -0.017542443348 -648.075878647914 -0.000744779333 -648.075948299378 -0.000069651464 -648.075960155652 -0.000011856275 -648.075962443146 -0.000002287494 -648.076015532751 -0.000053089605 -648.076015673709 -0.000000140959 -648.076015622429 0.000000051281 -648.076015739563 -0.000000117134 -648.076015752566 -0.000000013003 -648.076015753191 -0.000000000625 -648.076015753208 -0.000000000017 -648.076015753222 -0.000000000014 -648.076015753 18 6.447086657095e+02 -3.295364823434e+03 1.107100455255e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 402653184 MDV= 269844732 LenX= 269844732 LenY= 269811891 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= 16290 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652740 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662826. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.40D-15 1.23D-09 XBig12= 1.13D+03 2.93D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.40D-15 1.23D-09 XBig12= 2.12D+02 4.32D+00. 78 vectors produced by pass 2 Test12= 8.40D-15 1.23D-09 XBig12= 2.29D+00 1.49D-01. 78 vectors produced by pass 3 Test12= 8.40D-15 1.23D-09 XBig12= 2.17D-03 5.20D-03. 66 vectors produced by pass 4 Test12= 8.40D-15 1.23D-09 XBig12= 5.39D-07 8.32D-05. 13 vectors produced by pass 5 Test12= 8.40D-15 1.23D-09 XBig12= 7.13D-11 9.27D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.23D-09 XBig12= 4.26D-15 4.90D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 393 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 310.503 8.559 173.720 1.778 1.808 66.280 611.160 51.855 413.641 3.808 3.450 102.466 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1199.500S 2018-03-17T21:59:57.000+01:00 -14.03304 -14.00989 -9.97362 -9.96631 -9.95460 -9.95064 -9.94783 -9.94699 -9.94600 -9.93252 -9.92905 -9.92742 -9.92701 -9.92628 -9.92552 -9.92491 -0.87468 -0.85641 -0.80696 -0.77936 -0.74312 -0.70508 -0.69642 -0.68478 -0.63098 -0.58500 -0.57883 -0.56141 -0.54843 -0.50276 -0.48569 -0.45751 -0.44105 -0.43593 -0.42011 -0.40929 -0.40145 -0.39570 -0.39335 -0.37955 -0.36861 -0.36203 -0.33709 -0.33468 -0.33242 -0.32363 -0.31567 -0.30469 -0.30248 -0.26773 -0.25309 -0.24657 -0.22094 -0.21210 -0.12638 -0.06211 -0.05825 -0.05348 -0.03914 -0.03068 0.04364 0.07201 0.07409 0.08147 0.09138 0.10257 0.10555 0.11717 0.12380 0.13092 0.13826 0.13984 0.15036 0.16268 0.17232 0.19325 0.20030 0.20743 0.21613 0.22102 0.22975 0.23427 0.24449 0.25280 0.25957 0.26580 0.27420 0.27831 0.28657 0.29629 0.30234 0.31572 0.32245 0.32502 0.33041 0.33141 0.33985 0.34427 0.35354 0.36284 0.36888 0.37272 0.37758 0.38085 0.38830 0.39241 0.40197 0.41053 0.41250 0.42061 0.42960 0.43544 0.44253 0.45775 0.46960 0.48039 0.48434 0.50842 0.52194 0.52504 0.54421 0.56152 0.57905 0.59672 0.59855 0.60741 0.62017 0.62630 0.63323 0.63537 0.65548 0.65921 0.69115 0.70361 0.73118 0.76354 0.82481 0.84199 0.84734 0.89872 0.90639 0.91248 0.92582 0.94148 0.95468 0.97521 1.02146 1.02479 1.04261 1.06097 1.06943 1.12371 1.14299 1.17176 1.17518 1.20001 1.25104 1.27562 1.29039 1.30631 1.38002 1.39309 1.46156 1.47887 22.25000 22.40650 22.47863 22.50118 22.53213 22.55556 22.59233 22.62637 22.65817 22.66411 22.67242 22.70822 22.73550 22.76354 31.48437 31.49964 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 N N C C C C C C C C C C C C C C H H H H H H H H H H 0.003347 -0.022088 0.354010 0.268981 0.450469 -0.352775 -0.358286 -0.383260 -0.332714 -0.276344 -0.230926 -0.236683 -0.236875 -0.351956 -0.361694 -0.303553 0.216843 0.253330 0.225988 0.226470 0.253891 0.234622 0.231944 0.236321 0.244520 0.246418 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 N N C C C C C C C C C C C C C C 0.003347 -0.022088 0.354010 0.268981 0.450469 -0.135933 -0.104956 -0.157272 -0.106244 -0.022452 0.003696 -0.004739 -0.000554 -0.107436 -0.115276 -0.303553 0.00000 1.42756507e+00 -1.47780927e+00 1.01565952e-01 3.10502952e+02 8.55917339e+00 1.73719967e+02 1.77764852e+00 1.80822733e+00 6.62797641e+01 -6.7392 -2.1612 0.0006 0.0007 0.0007 5.9593 28.4723 39.9005 62.1716 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 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 28.4331 39.8981 62.1706 89.1098 143.4637 153.4820 200.2466 266.3582 297.0600 312.9545 369.6831 372.4243 400.7361 459.9185 477.2688 538.3715 573.5290 616.0907 656.7582 659.0728 670.7166 694.3197 742.2880 764.4082 776.3199 820.4762 829.9907 847.4413 877.7737 921.1218 927.1584 960.3430 969.9719 978.6231 982.3899 988.5322 993.9685 1000.3238 1034.1327 1062.3654 1093.2044 1098.3218 1177.4466 1200.8083 1215.0701 1231.1170 1264.8671 1299.1194 1324.6993 1336.8415 1366.5014 1387.1360 1408.0059 1440.1709 1465.8838 1486.2673 1535.2200 1578.1175 1582.5024 1597.7905 1612.7581 2158.7375 3115.9112 3125.5970 3129.9388 3135.3715 3140.8057 3146.2161 3150.0397 3155.3457 3170.5196 3198.4213 3.6129 5.1685 5.7243 5.3994 8.5378 6.5894 5.9127 5.3792 4.7946 5.1984 2.5604 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