Gaussian 09 GINC-KIMIK2029 CBGUSER 000247651 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 194.12259999999992 0 1 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20119.inp" -scrdir="/scratch/" chk=000247651.chk nprocshared=4 mem=7GB #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 000247651 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 16 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 13 13 14 14 12 15 26 15 5 12 20 7 8 7 9 11 16 10 17 10 18 19 21 22 23 13 14 24 15 25 1.2156 1.3733 0.9974 1.2092 1.436 1.4063 1.023 1.4099 1.4025 1.4004 1.4057 1.4943 1.0859 1.3971 1.094 1.3953 1.0868 1.091 1.0981 1.0985 1.1007 1.5025 1.3351 1.0948 1.4824 1.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 5 5 12 4 4 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 21 21 22 1 1 4 12 12 14 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 12 20 20 7 8 8 9 11 11 6 16 16 10 17 17 10 18 18 9 19 19 21 22 23 22 23 23 4 13 13 14 24 24 15 25 25 3 14 14 112.6016 125.9196 115.233 118.8474 116.7064 122.524 120.7695 119.8823 119.935 120.1782 119.4885 120.8731 119.6384 118.9027 120.8856 120.2117 119.909 120.0785 120.0124 121.0477 119.184 119.7683 112.4607 112.3627 110.5898 106.9051 107.1754 107.036 123.3928 123.1561 113.4511 119.9517 118.1861 121.8622 120.8305 123.0725 116.097 120.3262 109.5387 130.1351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 17 17 6 6 18 18 1 1 4 4 12 12 24 24 13 13 25 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 3 14 7 8 7 8 1 13 1 13 6 16 6 16 10 17 10 17 5 16 5 16 10 18 10 18 21 22 23 21 22 23 9 19 9 19 8 19 8 19 14 24 14 24 15 25 15 25 2 3 2 3 -0.0041 179.9994 179.9941 -0.0041 -0.033 179.9688 -0.0326 179.9868 179.9953 0.0147 179.9495 -0.0994 -0.0522 179.8989 179.9664 -0.0391 -0.0317 179.9627 0.1274 -179.8243 179.3606 -0.5911 -0.1193 179.8465 -179.3506 0.6152 32.3851 153.0706 -87.3934 -148.384 -27.6985 91.8375 0.0407 -179.9662 -179.9538 0.0393 0.0345 -179.9585 -179.9313 0.0756 0.0168 -179.9827 179.9975 -0.002 -179.9991 0.0018 0.0004 -179.9987 -179.9431 0.0608 0.056 -179.9401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 156 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= 6328 NPrTT= 32733 LenC2= 5408 LenP2D= 18065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.84D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00008 0.00733 0.00993 0.01034 0.01216 0.01425 0.01592 0.01702 0.01823 0.01890 0.01977 0.01995 0.02044 0.02077 0.02102 0.02124 0.02137 0.02239 0.02920 0.03759 0.05609 0.06795 0.07228 0.12561 0.12950 0.14949 0.15533 0.15906 0.16000 0.16001 0.16009 0.16091 0.16140 0.16327 0.18568 0.21026 0.21646 0.22057 0.22407 0.23071 0.23460 0.23729 0.23872 0.24881 0.25826 0.30501 0.32210 0.32782 0.33333 0.33641 0.33880 0.33956 0.34065 0.34264 0.34691 0.35018 0.35191 0.35728 0.38909 0.40956 0.41307 0.42453 0.43582 0.44031 0.44646 0.45689 0.46787 0.48718 0.53010 0.58516 0.66006 0.95767 RFO step: Lambda=-2.37783087D-06. 1 2 3 0.00141852 0.00000158 0.00000000 0.00000110 0.00000050 0.00000050 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 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 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 2.40065 2.65024 1.88114 2.37544 2.68859 2.64288 1.93388 2.69020 2.68235 2.66678 2.68647 2.87084 2.07717 2.66828 2.06140 2.66631 2.07224 2.07066 2.08562 2.09024 2.09052 2.82490 2.57317 2.07804 2.79728 2.06845 1.90709 2.24599 2.01044 2.02676 2.04247 2.14652 2.09419 2.06575 2.11186 2.10558 2.11718 2.08607 2.07993 2.06877 2.09019 2.12423 2.10089 2.08592 2.09637 2.11960 2.07453 2.08905 1.95116 1.94077 1.93988 1.88032 1.87983 1.86830 2.16908 2.14426 1.96985 2.11461 2.09448 2.07409 2.10895 2.10443 2.06981 2.13497 1.93334 2.21487 -0.00094 -3.14135 -3.13887 0.00222 0.00077 -3.14133 -0.00123 3.13890 -3.14086 -0.00072 3.13997 -0.00041 -0.00113 -3.14151 -3.14019 0.00104 0.00089 -3.14107 0.00087 3.14126 -3.14029 0.00009 -0.00040 -3.14153 3.14077 -0.00036 0.01777 2.12019 -2.08340 -3.12338 -1.02097 1.05863 -0.00043 3.14144 3.14154 0.00022 0.00019 3.14150 3.14132 -0.00056 0.00209 -3.14052 -3.13807 0.00250 3.14027 -0.00064 -0.00031 -3.14122 3.14151 0.00116 -0.00076 -3.14110 -0.00055 -0.00031 0.00009 -0.00077 -0.00007 -0.00006 0.00004 -0.00021 -0.00004 -0.00010 -0.00021 -0.00013 -0.00008 -0.00022 0.00002 -0.00015 -0.00006 -0.00004 -0.00006 -0.00010 -0.00008 -0.00019 -0.00021 -0.00002 -0.00022 0.00003 -0.00001 -0.00003 0.00006 -0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00006 0.00004 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00009 0.00003 0.00004 0.00001 0.00004 -0.00002 -0.00008 0.00010 -0.00006 0.00001 0.00005 -0.00004 0.00005 -0.00001 -0.00027 0.00009 0.00019 0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 -0.00004 0.00001 0.00002 0.00000 0.00003 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 0.00000 -0.00005 -0.00002 0.00002 0.00000 0.00004 0.00003 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00005 -0.00004 -0.00054 0.00003 0.00020 -0.00083 -0.00051 0.00014 0.00007 -0.00017 -0.00013 -0.00050 -0.00009 -0.00019 -0.00014 -0.00016 0.00003 -0.00064 -0.00005 -0.00011 -0.00030 -0.00021 -0.00014 -0.00048 -0.00029 -0.00006 -0.00056 0.00009 -0.00042 0.00011 0.00062 -0.00073 0.00019 0.00005 -0.00024 -0.00006 0.00028 -0.00022 0.00018 -0.00021 0.00003 0.00006 0.00015 -0.00020 0.00003 -0.00002 -0.00001 0.00003 -0.00010 0.00007 -0.00036 -0.00026 -0.00037 0.00076 0.00027 0.00002 0.00001 -0.00027 0.00026 -0.00027 0.00014 0.00014 -0.00026 0.00030 -0.00004 -0.00097 0.00016 0.00081 0.00054 -0.00052 -0.00028 -0.00060 0.00012 -0.00020 -0.00024 0.00021 -0.00064 -0.00020 0.00069 0.00007 0.00101 0.00038 -0.00034 -0.00042 -0.00067 -0.00075 -0.00097 -0.00035 -0.00312 -0.00250 0.00064 0.00055 0.00278 0.00269 -0.00083 -0.00028 -0.00067 -0.00303 -0.00248 -0.00287 0.00035 -0.00017 0.00043 -0.00009 -0.00034 0.00018 -0.00026 0.00027 -0.00018 0.00016 -0.00061 -0.00028 0.00030 0.00012 -0.00002 -0.00021 0.00036 -0.00075 0.00054 -0.00058 -0.00011 -0.00068 0.00016 0.00005 0.00023 -0.00012 0.00003 -0.00060 0.00023 0.00032 -0.00059 -0.00033 -0.00009 -0.00052 -0.00001 0.00017 -0.00019 -0.00007 0.00011 -0.00013 -0.00035 -0.00026 -0.00019 -0.00004 -0.00009 0.00002 0.00035 -0.00001 -0.00019 0.00020 -0.00002 -0.00011 0.00013 0.00015 -0.00066 0.00051 -0.00025 0.00017 0.00008 0.00004 -0.00010 0.00006 0.00003 0.00010 -0.00013 -0.00011 0.00023 -0.00012 0.00018 -0.00070 0.00078 -0.00087 0.00004 0.00056 0.00005 -0.00040 0.00035 -0.00008 -0.00012 0.00020 0.00003 0.00007 -0.00011 -0.00070 0.00029 0.00041 0.00063 -0.00076 0.00026 0.00039 -0.00016 -0.00003 -0.00142 0.00015 -0.00100 0.00057 0.00005 -0.00048 -0.00008 -0.00061 -0.00046 -0.00041 -0.00032 -0.00027 0.00038 0.00091 0.00222 0.00275 -0.00028 -0.00086 -0.00211 -0.00269 0.00211 0.00063 0.00139 0.00399 0.00251 0.00327 0.00042 0.00047 0.00038 0.00043 -0.00012 -0.00017 0.00046 0.00041 0.00071 0.00095 -0.00084 -0.00060 0.00018 0.00006 -0.00006 -0.00018 0.00063 -0.00083 0.00075 -0.00072 -0.00066 -0.00065 0.00036 -0.00077 -0.00029 0.00002 0.00010 -0.00077 0.00010 -0.00018 -0.00067 -0.00052 -0.00023 -0.00069 0.00003 -0.00047 -0.00024 -0.00018 -0.00019 -0.00033 -0.00049 -0.00075 -0.00048 -0.00011 -0.00065 0.00011 -0.00007 0.00010 0.00043 -0.00054 0.00016 -0.00006 -0.00010 0.00009 -0.00038 0.00029 -0.00007 -0.00004 0.00011 0.00010 0.00005 -0.00015 0.00006 0.00008 -0.00015 -0.00008 0.00013 -0.00005 -0.00018 -0.00096 0.00041 -0.00011 0.00031 0.00058 0.00006 -0.00067 0.00061 -0.00036 0.00002 0.00034 -0.00023 0.00037 -0.00015 -0.00168 0.00045 0.00122 0.00117 -0.00127 -0.00002 -0.00021 -0.00004 -0.00023 -0.00166 0.00035 -0.00164 0.00037 0.00074 -0.00041 0.00092 -0.00023 -0.00080 -0.00083 -0.00099 -0.00102 -0.00059 0.00056 -0.00090 0.00024 0.00036 -0.00030 0.00067 0.00000 0.00128 0.00035 0.00072 0.00096 0.00003 0.00040 0.00078 0.00030 0.00081 0.00034 -0.00047 0.00001 0.00020 0.00068 0.00053 0.00110 -0.00145 -0.00088 0.00048 0.00018 -0.00008 -0.00038 0.00099 -0.00159 0.00129 -0.00130 2.39999 2.64959 1.88150 2.37467 2.68830 2.64291 1.93398 2.68943 2.68245 2.66660 2.68580 2.87032 2.07694 2.66760 2.06143 2.66584 2.07201 2.07047 2.08543 2.08991 2.09003 2.82415 2.57269 2.07794 2.79663 2.06856 1.90702 2.24609 2.01087 2.02622 2.04264 2.14646 2.09409 2.06584 2.11148 2.10587 2.11711 2.08603 2.08004 2.06887 2.09024 2.12408 2.10095 2.08601 2.09623 2.11952 2.07466 2.08900 1.95098 1.93981 1.94029 1.88021 1.88015 1.86888 2.16913 2.14359 1.97046 2.11426 2.09450 2.07443 2.10872 2.10480 2.06967 2.13330 1.93380 2.21609 0.00023 3.14057 -3.13889 0.00201 0.00073 -3.14155 -0.00289 3.13926 3.14068 -0.00035 3.14071 -0.00082 -0.00021 3.14145 -3.14099 0.00020 -0.00010 3.14109 0.00028 -3.14137 -3.14119 0.00033 -0.00004 3.14135 3.14144 -0.00036 0.01905 2.12054 -2.08268 -3.12242 -1.02094 1.05903 0.00035 -3.14144 -3.14084 0.00056 -0.00028 3.14151 3.14152 0.00012 0.00262 -3.13942 -3.13952 0.00162 3.14075 -0.00046 -0.00039 3.14158 -3.14069 -0.00043 0.00053 3.14079 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000768 0.000115 0.004221 0.001418 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.293100e-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 1 2 2 3 4 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 11 12 13 13 14 14 12 15 26 15 5 12 20 7 8 7 9 11 16 10 17 10 18 19 21 22 23 13 14 24 15 25 1.2704 1.4024 0.9955 1.257 1.4227 1.3986 1.0234 1.4236 1.4194 1.4112 1.4216 1.5192 1.0992 1.412 1.0908 1.4109 1.0966 1.0957 1.1037 1.1061 1.1063 1.4949 1.3617 1.0997 1.4803 1.0946 -DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0008|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 15 5 5 12 4 4 7 7 7 9 5 5 6 5 5 10 6 6 10 8 8 9 6 6 6 21 21 22 1 1 4 12 12 14 13 13 15 2 2 3 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 26 12 20 20 7 8 8 9 11 11 6 16 16 10 17 17 10 18 18 9 19 19 21 22 23 22 23 23 4 13 13 14 24 24 15 25 25 3 14 14 109.2681 128.6858 115.1895 116.1247 117.0252 122.9866 119.9883 118.3587 121.0005 120.6407 121.3052 119.5233 119.1715 118.5316 119.7592 121.7092 120.3719 119.5146 120.1134 121.4442 118.8619 119.6939 111.7932 111.1981 111.1467 107.7342 107.7066 107.046 124.2789 122.857 112.8641 121.1583 120.0048 118.8369 120.8337 120.5748 118.5915 122.3249 110.7723 126.9028 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002 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 26 26 12 12 20 20 5 5 20 20 4 4 8 8 4 4 7 7 9 9 11 11 7 7 11 11 7 7 7 9 9 9 5 5 17 17 6 6 18 18 1 1 4 4 12 12 24 24 13 13 25 2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 15 15 5 5 5 5 12 12 12 12 7 7 7 7 8 8 8 8 7 7 7 7 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 3 14 7 8 7 8 1 13 1 13 6 16 6 16 10 17 10 17 5 16 5 16 10 18 10 18 21 22 23 21 22 23 9 19 9 19 8 19 8 19 14 24 14 24 15 25 15 25 2 3 2 -0.0537 180.014 -179.844 0.1272 0.0442 -179.9847 -0.0707 179.846 180.0421 -0.0413 179.9071 -0.0233 -0.0649 180.0047 -179.9195 0.0594 0.0508 180.0297 0.0501 -180.0193 -179.9255 0.0051 -0.023 180.0036 179.9527 -0.0207 1.0184 121.4777 -119.3701 -178.9567 -58.4974 60.6548 -0.0246 -180.0086 -180.0032 0.0129 0.0109 179.9948 179.9842 -0.032 0.1198 -179.9388 -179.7982 0.1432 179.9244 -0.0365 -0.0178 180.0214 -180.0049 0.0666 -0.0433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12259999999992 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.975423 0.000000 5.164492 2.241694 0.000000 2.310228 5.986982 5.241148 0.000000 2.921556 7.299693 6.673215 1.436047 0.000000 5.283567 9.689695 8.868949 3.713757 2.427478 0.000000 4.310232 8.403852 7.487760 2.422805 1.409918 1.400358 0.000000 2.807421 7.691600 7.449860 2.488984 1.402518 2.816785 2.445032 0.000000 5.217876 9.988710 9.467742 4.229515 2.794731 1.405659 2.428642 2.430892 0.000000 4.151702 9.078296 8.831300 3.747709 2.410990 2.424571 2.799068 1.397057 1.395272 0.000000 6.708293 10.899881 9.871417 4.928014 3.798332 1.494293 2.506460 4.311025 2.514073 3.793794 0.000000 1.215609 4.784016 4.452825 1.406306 2.531685 4.951392 3.759199 3.015440 5.212438 4.409616 6.258051 0.000000 2.394383 3.584957 2.954404 2.432486 3.816054 6.145815 4.829746 4.497274 6.589235 5.883113 7.318221 1.502500 0.000000 2.837309 2.333474 2.443481 3.665136 4.966393 7.358740 6.087133 5.418071 7.670200 6.813682 8.589840 2.458228 1.335059 0.000000 4.319135 1.373303 1.209231 4.881698 6.263668 8.592522 7.260287 6.842395 9.023335 8.239295 9.729053 3.837043 2.451198 1.482379 0.000000 4.834105 8.389125 7.202122 2.635965 2.176752 2.155022 1.085885 3.431399 3.410887 3.884937 2.705934 4.041929 4.819668 6.141185 7.150941 0.000000 2.099156 7.074083 7.133737 2.749681 2.176970 3.910783 3.440242 1.094017 3.420068 2.164905 5.405012 2.724377 4.213397 4.906360 6.379320 4.342223 0.000000 6.219484 11.047061 10.554387 5.316242 3.881494 2.165234 3.413854 3.412234 1.086780 2.155180 2.724283 6.280621 7.671271 8.735816 10.100841 4.308647 4.311636 0.000000 4.578717 9.553511 9.528592 4.634679 3.398541 3.412882 3.890104 2.151422 2.156099 1.091037 4.668436 5.076039 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0.02235 0.00031 -0.01333 0.00000 0.00011 -0.00028 0.00001 0.00043 1.38106 -0.01225 -0.00287 0.02586 -0.03815 -0.01230 0.12324 -0.20628 -0.03565 -0.18723 0.21469 -0.17231 -0.37801 -0.23242 -0.65932 -0.38646 0.10743 0.02081 -0.28701 -0.14841 0.02341 -0.00055 -0.01503 -0.15235 -0.00399 0.10038 0.39105 0.09897 0.12492 -0.13862 -0.01341 0.05842 -0.18136 -0.19372 0.09064 -0.14374 -0.12421 -0.39772 0.21895 -0.33280 -0.15451 0.16197 -0.23727 0.27054 0.21661 0.01804 -0.21643 -0.05865 -0.11625 -0.03942 -0.08766 0.02246 -0.27111 0.15716 -0.07860 -0.21748 0.02371 0.12665 -0.08623 -0.02143 -0.02760 0.08944 -0.07801 -0.00928 0.00125 -0.43671 0.89038 0.55934 -0.01238 -0.00409 0.29429 -0.99098 -0.63402 -0.69217 0.50668 -0.79081 -0.68965 -0.09013 -0.63551 0.25545 -0.16034 0.15133 0.04526 -0.10150 0.12243 0.25300 -0.33793 0.16369 -0.12281 0.17990 -0.11307 0.35627 0.34048 0.26588 -0.11716 -0.05082 0.19718 0.20450 0.31052 -0.01221 0.00541 0.05444 0.03874 0.00435 0.00628 -0.00123 0.00315 -0.01993 0.04477 -0.00138 -0.00537 -0.00390 0.00255 0.00807 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 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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 1.13241 0.85926 0.97017 0.83676 1.32332 1.06838 1.02880 0.43966 0.19099 0.37198 1.13232 0.85942 0.95145 0.87916 0.99656 1.20742 1.25974 0.20333 0.41544 0.51748 1.13245 0.85924 0.97455 0.82738 1.29556 1.09050 1.02549 0.43785 0.20629 0.36584 1.15918 0.83106 0.82419 0.76970 0.97028 0.98328 1.15161 0.14969 0.17097 0.49030 1.17439 0.81404 0.76805 0.28567 0.81171 0.95675 0.80792 -0.09727 -0.22550 0.20013 1.17439 0.81402 0.76162 0.34703 0.91607 0.92146 0.75417 -0.22260 -0.18401 0.20025 1.17429 0.81400 0.74390 0.56612 0.92293 0.92164 0.80834 0.18348 0.23249 0.26747 1.17431 0.81407 0.75039 0.55670 0.95118 0.92283 0.77027 0.05943 0.12742 0.23436 1.17435 0.81406 0.75149 0.53927 0.94171 0.91495 0.77698 0.21347 0.06005 0.24849 1.17439 0.81406 0.75615 0.52144 0.92640 0.94634 0.74660 -0.04368 0.12641 0.24323 1.17416 0.81431 0.72446 0.72487 0.91157 0.91012 0.92934 0.19990 0.20081 0.23339 1.17446 0.81411 0.79245 0.19831 0.89319 0.87015 0.76132 0.07620 0.02828 0.15140 1.17443 0.81395 0.76212 0.55051 0.92317 0.94874 0.73265 0.04857 0.12263 0.23574 1.17440 0.81405 0.76232 0.52398 0.90277 0.96627 0.74499 0.00316 0.11823 0.20890 1.17456 0.81397 0.80957 0.19528 0.88474 0.85545 0.74204 0.12081 0.08145 0.16329 0.52074 0.24442 0.50362 0.18368 0.51990 0.24005 0.51813 0.25125 0.49698 0.19702 0.51294 0.26193 0.51226 0.25819 0.50946 0.25174 0.51141 0.24223 0.49987 0.21099 0.46998 0.14808 -1.5731 2.2557 0.0598 2.7507 -69.6654 -87.9756 -90.6619 -5.1175 -0.2709 0.0519 13.1022 -5.2080 -7.8942 -5.1175 -0.2709 0.0519 71.1564 -7.3744 1.3125 -41.6785 -27.4867 1.0696 16.7939 -0.1940 -0.1624 -0.4228 -5018.0605 -708.3889 -98.5748 -100.8826 0.4113 6.9527 -1.7991 -6.4780 2.3968 -1310.0898 -1130.6135 -143.5632 3.9479 -0.4636 3.4793 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 0 194.12259999999992 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070256 0.000000 5.199941 2.330733 0.000000 2.360321 6.036941 5.175354 0.000000 3.003951 7.370509 6.598076 1.422740 0.000000 5.419598 9.774818 8.764583 3.738305 2.470991 0.000000 4.403393 8.443421 7.359557 2.427223 1.423591 1.411197 0.000000 2.919162 7.849824 7.462266 2.497598 1.419440 2.866411 2.461992 0.000000 5.355761 10.128920 9.421042 4.247254 2.826359 1.421618 2.432758 2.462335 0.000000 4.284244 9.259125 8.841708 3.761915 2.433754 2.457666 2.805423 1.411993 1.410950 0.000000 6.863109 10.965779 9.733654 4.975966 3.866190 1.519183 2.551034 4.385590 2.555447 3.851801 0.000000 1.270368 4.856665 4.431175 1.398554 2.543140 5.000834 3.772868 3.071302 5.272505 4.477447 6.320651 0.000000 2.430862 3.648485 2.937553 2.411478 3.797274 6.144027 4.797207 4.536310 6.612214 5.928963 7.317793 1.494870 0.000000 2.890297 2.372874 2.450688 3.680297 4.998139 7.413018 6.100769 5.519668 7.760638 6.931654 8.639158 2.489002 1.361664 0.000000 4.369786 1.402446 1.257031 4.880016 6.268750 8.601115 7.233990 6.925349 9.078537 8.333932 9.720425 3.857201 2.472142 1.480257 0.000000 4.902873 8.356166 6.997543 2.630157 2.185642 2.170682 1.099192 3.454301 3.429817 3.904603 2.750813 4.025410 4.742587 6.098844 7.058967 0.000000 2.202843 7.270042 7.195142 2.746563 2.177581 3.957198 3.448807 1.090847 3.456938 2.191536 5.476381 2.783493 4.271606 5.033775 6.496958 4.351831 0.000000 6.369915 11.206775 10.517087 5.343765 3.922919 2.181626 3.427998 3.451670 1.096585 2.178487 2.758754 6.353014 7.706083 8.842000 10.170439 4.337484 4.360186 0.000000 4.717302 9.782775 9.585157 4.655053 3.424632 3.447858 3.901163 2.165187 2.173280 1.095744 4.727233 5.159270 6.648365 7.522835 8.970229 5.000346 2.514467 2.503918 0.000000 3.233052 6.077808 4.834408 1.023365 2.076255 3.937911 2.528401 3.376831 4.738829 4.510006 4.937034 2.064860 2.472891 3.833786 4.792375 2.278756 3.750934 5.815179 5.484327 0.000000 7.059193 10.751375 9.320472 4.940756 4.083905 2.184248 2.662256 4.905364 3.477578 4.641363 1.103662 6.334691 7.138007 8.492135 9.445024 2.396803 5.974362 3.830913 5.607710 4.675177 0.000000 7.458451 11.637599 10.435414 5.666058 4.518230 2.178675 3.290993 4.894155 2.868861 4.203620 1.106108 6.978031 8.005735 9.310773 10.407505 3.532650 5.965931 2.801739 4.959397 5.664083 1.784725 0.000000 7.451924 11.624583 10.416853 5.652250 4.509427 2.178143 3.278492 4.894119 2.882376 4.212936 1.106258 6.966517 7.990667 9.297780 10.392322 3.512297 5.965903 2.826735 4.973513 5.645535 1.784531 1.778953 0.000000 3.398951 4.032115 2.625354 2.609950 4.022760 6.139278 4.735089 5.029570 6.828529 6.355771 7.139083 2.255649 1.099653 2.123151 2.668553 4.429218 4.976307 7.921728 7.191712 2.214162 6.797870 7.850122 7.831144 0.000000 2.597362 2.525857 3.387872 4.078047 5.234123 7.702885 6.483809 5.474632 7.854188 6.864619 9.033002 2.712878 2.137403 1.094575 2.222619 6.653019 4.796500 8.902410 7.309369 4.468658 9.010460 9.673593 9.664014 3.102955 0.000000 6.025586 0.995455 2.406216 6.826784 8.196579 10.558146 9.198506 8.755807 10.986343 10.167610 11.689843 5.722595 4.415620 3.238655 1.969559 9.024606 8.218006 12.072189 10.725958 6.761266 11.406587 12.369952 12.355632 4.614049 3.511560 0.000000 1.8887344 0.1961911 0.1779296 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= 165 165 165 165 165 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 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= 6328 NPrTT= 32733 LenC2= 5403 LenP2D= 18001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.960439636695 -705.063435363576 -0.102995726881 -705.146660965767 -0.083225602191 -704.680311788932 0.466349176834 -705.273339455245 -0.593027666312 -705.308143317205 -0.034803861960 -705.310688710076 -0.002545392871 -705.310806455318 -0.000117745242 -705.310829781077 -0.000023325759 -705.310835972528 -0.000006191450 -705.310840503383 -0.000004530856 -705.310840458703 0.000000044681 -705.310840658690 -0.000000199987 -705.310840708927 -0.000000050237 -705.310840725469 -0.000000016542 -705.310840726230 -0.000000000761 -705.310840726276 -0.000000000046 -705.310840726289 -0.000000000013 -705.310840726 18 7.026876848218e+02 -3.397611439553e+03 1.114564776106e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.18898684e-01 8.87448220e-01 2.35321038e-02 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.000172106 -0.073859933 0.000306832 0.019673440 -0.027004472 0.000099571 0.001926026 0.073436051 -0.000235090 -0.005738551 -0.004205646 -0.000068912 0.020973032 0.012476016 0.000628743 -0.003871790 0.005163472 -0.001833507 -0.000910566 -0.006836332 -0.000239992 0.007099582 -0.016414808 -0.000022967 -0.004301610 -0.001253000 -0.000085045 -0.002470787 -0.008927544 0.000610896 -0.008966271 0.008589995 0.000496748 0.002129969 0.071583736 -0.000292311 -0.029176200 0.008657847 -0.000059965 0.024468329 -0.010948960 0.000071097 -0.010402281 -0.049713992 0.000156129 0.002821313 0.007560223 -0.000378116 -0.001374393 0.003909656 -0.000127920 -0.006300037 -0.000384813 -0.000352514 -0.000411375 -0.003127853 -0.000090921 0.002381444 -0.001030991 -0.000001393 0.002275272 0.003612913 -0.001476002 -0.002870490 -0.002360258 -0.001020599 -0.001821558 0.002120381 0.003959800 0.003921865 0.002471993 -0.000005614 -0.004026416 0.004657965 -0.000029556 -0.005200052 0.001828355 -0.000009390 0.073859933 0.017145326 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.323085204942 -705.323132825625 -0.000047620682 -705.323131663123 0.000001162501 -705.323172170694 -0.000040507571 -705.323171354052 0.000000816642 -705.323172387926 -0.000001033874 -705.323172403725 -0.000000015798 -705.323172408254 -0.000000004529 -705.323172411069 -0.000000002815 -705.323172411362 -0.000000000294 -705.323172411341 0.000000000021 -705.323172411365 -0.000000000024 -705.323172411 12 7.019510694225e+02 -3.378659621868e+03 1.105488929849e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.819612 -18.774374 -18.749591 -14.061385 -10.048433 -10.022283 -9.964431 -9.946395 -9.941082 -9.927033 -9.916752 -9.912080 -9.908015 -9.905538 -9.900978 -1.023345 -0.962943 -0.943161 -0.878581 -0.784105 -0.750672 -0.708270 -0.691538 -0.643142 -0.629133 -0.590202 -0.564899 -0.531205 -0.514792 -0.489865 -0.480574 -0.448502 -0.428575 -0.421466 -0.412914 -0.408013 -0.396702 -0.392408 -0.382348 -0.380054 -0.371306 -0.357151 -0.348252 -0.341787 -0.332339 -0.322295 -0.309353 -0.286917 -0.279473 -0.261593 -0.244603 -0.228107 -0.219442 -0.205485 -0.126465 -0.047036 -0.041924 -0.011720 0.033081 0.033848 0.033856 0.083092 0.093238 0.093875 0.110846 0.121335 0.134268 0.138096 0.140738 0.148465 0.155336 0.167907 0.171563 0.179051 0.192919 0.196645 0.213592 0.225912 0.238986 0.240171 0.248239 0.252171 0.267663 0.275142 0.281335 0.293484 0.298732 0.302961 0.321442 0.332677 0.333604 0.344035 0.344460 0.351435 0.359915 0.362450 0.371396 0.381424 0.385208 0.393926 0.400573 0.402969 0.410051 0.420070 0.434796 0.457024 0.457620 0.468145 0.485689 0.494722 0.497548 0.534790 0.553088 0.562775 0.587221 0.589605 0.610119 0.621561 0.634731 0.636351 0.642618 0.697779 0.733402 0.738896 0.745458 0.763529 0.769103 0.770709 0.790275 0.825768 0.840154 0.871935 0.883833 0.894756 0.925483 0.934584 0.948485 0.970463 0.989476 1.007755 1.031350 1.048636 1.058473 1.068018 1.094018 1.139849 1.166625 1.262903 1.278853 1.291400 1.301134 1.351760 1.399617 1.468241 1.553317 1.689175 1.716742 22.265554 22.318833 22.433881 22.537751 22.543269 22.557533 22.622691 22.644498 22.689126 22.691939 22.773498 31.489069 41.444274 41.523317 41.549800 29.116135 29.117412 29.117378 22.044478 15.957861 15.957833 15.956824 15.953992 15.954400 15.956535 15.953883 15.955559 15.955069 15.954399 15.956069 2.510603 2.432644 2.847946 2.128053 1.541034 1.659252 1.560044 1.647419 1.707373 1.513364 1.753232 1.441116 1.769595 1.590879 1.213642 1.465569 1.270127 2.034667 1.902381 1.506549 1.449178 1.363789 1.470689 1.568286 0.973366 1.313257 2.086781 1.238179 2.151138 1.179853 1.449442 1.404994 2.051802 1.631591 1.711766 2.425221 1.187068 2.399775 1.516045 1.818506 1.730296 1.426342 2.067445 1.250071 1.790987 1.754200 1.263451 1.100394 1.683914 1.717382 1.663664 1.127590 1.671361 1.695413 1.586432 1.428238 1.806460 0.899704 1.451766 1.742826 1.678963 1.362931 1.473874 1.252646 1.469849 1.244365 1.195299 1.233993 1.363243 1.410744 1.548305 1.287916 1.660660 2.136341 1.420804 1.988047 1.610246 1.529182 2.403942 1.728003 1.382397 1.635142 1.448853 1.970952 2.410966 2.268242 2.036295 1.680205 1.523223 2.227180 1.500540 2.444213 2.381513 1.509245 2.938729 2.016029 2.536573 2.485339 2.611561 2.121727 2.399519 2.337973 3.330852 2.290252 2.643159 1.921848 2.492484 2.677196 2.671513 2.544149 2.616101 2.590086 2.687006 2.707662 2.962754 2.839754 2.980958 2.879443 2.929960 2.788193 2.573861 2.924372 2.921067 2.813835 2.680917 3.023544 2.826093 2.528620 2.766191 2.820954 2.750417 2.569633 2.534768 2.758928 2.712981 2.764507 2.868894 3.606083 3.303636 4.850339 5.098728 5.128552 57.409961 57.410949 57.404090 57.386316 57.411891 57.406183 57.396519 57.388824 57.394518 57.395270 57.382258 80.071831 105.854826 105.842503 105.844391 7.019510694226D+02 PT3140.700S 2018-01-25T21:14:49.000+01:00 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.221739 -0.422318 -0.215158 -0.500256 0.504102 0.517595 -0.634666 -0.360962 -0.434823 -0.211359 -0.822921 0.240126 -0.312512 -0.219071 0.158845 0.234838 0.312697 0.240045 0.230625 0.305994 0.225130 0.229545 0.238801 0.246361 0.289140 0.381942 0.00000 -10.02228 -9.96443 -9.94639 -9.94108 -9.92703 -9.91675 -9.91208 -9.90801 -9.90554 -9.90098 -1.02334 -0.96294 -0.94316 -0.87858 -0.78410 -0.75067 -0.70827 -0.69154 -0.64314 -0.62913 -0.59020 -0.56490 -0.53120 -0.51479 -0.48986 -0.48057 -0.44850 -0.42858 -0.42147 -0.41291 -0.40801 -0.39670 -0.39241 -0.38235 -0.38005 -0.37131 -0.35715 -0.34825 -0.34179 -0.33234 -0.32230 -0.30935 -0.28692 -0.27947 -0.26159 -0.24460 -0.22811 -0.21944 -0.20548 -0.12646 -0.04704 -0.04192 -0.01172 0.03308 0.03385 0.03386 0.08309 0.09324 0.09387 0.11085 0.12134 0.13427 0.13810 0.14074 0.14846 0.15534 0.16791 0.17156 0.17905 0.19292 0.19664 0.21359 0.22591 0.23899 0.24017 0.24824 0.25217 0.26766 0.27514 0.28133 0.29348 0.29873 0.30296 0.32144 0.33268 0.33360 0.34403 0.34446 0.35144 0.35991 0.36245 0.37140 0.38142 0.38521 0.39393 0.40057 0.40297 0.41005 0.42007 0.43480 0.45702 0.45762 0.46814 0.48569 0.49472 0.49755 0.53479 0.55309 0.56278 0.58722 0.58960 0.61012 0.62156 0.63473 0.63635 0.64262 0.69778 0.73340 0.73890 0.74546 0.76353 0.76910 0.77071 0.79027 0.82577 0.84015 0.87194 0.88383 0.89476 0.92548 0.93458 0.94848 0.97046 0.98948 1.00776 1.03135 1.04864 1.05847 1.06802 1.09402 1.13985 1.16662 1.26290 1.27885 1.29140 1.30113 1.35176 1.39962 1.46824 1.55332 1.68917 1.71674 22.26555 22.31883 22.43388 22.53775 22.54327 22.55753 22.62269 22.64450 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0.21478 -0.43611 0.14973 0.28167 0.09789 -0.04876 0.18219 0.22620 0.29359 -0.01382 0.00532 0.05524 0.03909 0.00919 0.01163 -0.00180 0.00276 -0.02502 0.03991 -0.00125 -0.00498 -0.00806 0.00068 0.00769 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|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 1.13252 0.85918 0.97395 0.86193 1.32131 1.02635 1.02771 0.45512 0.21340 0.38590 1.13238 0.85935 0.95621 0.89254 0.99128 1.18658 1.26117 0.20752 0.41291 0.51718 1.13255 0.85916 0.97793 0.85298 1.30174 1.04633 1.02241 0.46197 0.21362 0.37935 1.15917 0.83106 0.82595 0.76068 0.97614 0.98846 1.14627 0.13522 0.17190 0.48075 1.17440 0.81408 0.76711 0.29526 0.80984 0.95297 0.80728 -0.10045 -0.22781 0.20123 1.17443 0.81405 0.76043 0.37347 0.90768 0.91131 0.74992 -0.19600 -0.19324 0.20268 1.17433 0.81402 0.74438 0.57561 0.91729 0.91188 0.80212 0.21055 0.22580 0.27344 1.17435 0.81408 0.75133 0.56727 0.94226 0.91849 0.76490 0.06377 0.13564 0.23594 1.17438 0.81409 0.75042 0.55905 0.93542 0.90758 0.77124 0.19883 0.02006 0.24968 1.17442 0.81410 0.75598 0.53040 0.91729 0.94103 0.74478 -0.03373 0.11496 0.24663 1.17419 0.81433 0.72341 0.73322 0.90930 0.89551 0.92710 0.20329 0.19568 0.22972 1.17451 0.81415 0.79091 0.21601 0.88156 0.86022 0.75655 0.09123 0.01849 0.16380 1.17446 0.81398 0.76306 0.55546 0.91864 0.94430 0.72591 0.04226 0.12280 0.23805 1.17442 0.81407 0.76371 0.52383 0.89776 0.96493 0.73920 -0.00284 0.12696 0.21153 1.17466 0.81399 0.80881 0.23064 0.86127 0.84978 0.72799 0.11457 0.07151 0.17651 0.51586 0.25977 0.50517 0.18288 0.51536 0.25149 0.51548 0.25664 0.49705 0.19247 0.51152 0.26600 0.50745 0.25874 0.50734 0.25836 0.50876 0.24662 0.50260 0.20632 0.47291 0.14499 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.257370 -0.417119 -0.248042 -0.475609 0.506089 0.495278 -0.649406 -0.368033 -0.380743 -0.205848 -0.805749 0.232573 -0.298924 -0.213565 0.170263 0.224365 0.311948 0.233146 0.227880 0.310471 0.222476 0.233812 0.234303 0.244625 0.291083 0.382096 0.00000 -7.85988433e-01 9.70606204e-01 -1.90759914e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9978 2.4670 -0.0485 3.1749 -68.3596 -89.6968 -91.1920 -3.7569 -0.0568 -0.0038 14.7232 -6.6140 -8.1092 -3.7569 -0.0568 -0.0038 61.2562 -5.4211 -0.4450 -44.2158 -14.6421 -0.3479 15.7037 0.5567 0.2858 1.2971 -5022.3204 -763.9518 -100.3352 -32.0787 7.1939 -13.0486 6.9116 16.1301 8.3036 -1323.6777 -1138.3480 -154.2400 4.0839 5.9787 -0.7034 0 -705.3231724 3.634E-9 1.495E-4 10.9463423,-4.9173319,-6.0290105,-2.7931687,-0.0422181,-0.0028048 C01 [X(C11H11N1O3)] -0.7859884 0.9706062 -0.019076 @ 0.000044830 0.000551836 0.000037846 -0.000240536 0.000242720 -0.000048662 0.000120556 -0.000778416 -0.000046433 -0.000103950 -0.000111236 0.000049737 -0.000083183 0.000135931 0.000060886 -0.000072580 -0.000161099 -0.000096816 0.000054697 -0.000053595 -0.000075725 -0.000210106 0.000021571 -0.000023027 0.000109502 0.000087708 -0.000037592 0.000110516 0.000088789 0.000083748 -0.000030374 0.000021110 0.000124886 0.000077532 -0.000346910 -0.000090277 0.000095704 -0.000132462 -0.000007732 -0.000036489 0.000135335 -0.000058769 -0.000168595 0.000423975 0.000167777 -0.000022704 -0.000080840 -0.000000502 0.000007713 -0.000021916 -0.000042330 0.000064632 -0.000006997 -0.000011725 0.000008809 0.000041662 -0.000012808 0.000052983 0.000033215 0.000014788 -0.000005802 -0.000063725 0.000004151 0.000095615 -0.000040298 0.000051769 0.000046166 -0.000002814 -0.000058899 -0.000020592 -0.000019645 0.000014975 0.000031310 -0.000028521 0.000002869 0.000074345 0.000064622 -0.000002136 194.12259999999992 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000247651 EM64L-G09RevD.01 25-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12259999999992 0 1 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21172.inp" -scrdir="/scratch/" chk=000247651-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000247651 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 16 16 16 14 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 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000781 0.000150 0.018780 0.005600 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.287921e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 865.8963970662 172 404 172 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 0 194.12259999999992 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.070256 0.000000 5.199942 2.330733 0.000000 2.360321 6.036941 5.175354 0.000000 3.003952 7.370509 6.598076 1.422740 0.000000 5.419598 9.774819 8.764583 3.738305 2.470991 0.000000 4.403393 8.443421 7.359556 2.427223 1.423591 1.411198 0.000000 2.919162 7.849825 7.462266 2.497598 1.419440 2.866411 2.461993 0.000000 5.355761 10.128921 9.421042 4.247255 2.826359 1.421618 2.432759 2.462335 0.000000 4.284243 9.259125 8.841708 3.761915 2.433754 2.457665 2.805423 1.411993 1.410950 0.000000 6.863110 10.965779 9.733654 4.975967 3.866190 1.519184 2.551034 4.385590 2.555448 3.851801 0.000000 1.270368 4.856666 4.431175 1.398554 2.543140 5.000834 3.772867 3.071302 5.272505 4.477446 6.320651 0.000000 2.430863 3.648485 2.937553 2.411477 3.797275 6.144028 4.797207 4.536310 6.612214 5.928963 7.317794 1.494871 0.000000 2.890297 2.372875 2.450688 3.680296 4.998139 7.413018 6.100769 5.519668 7.760638 6.931654 8.639159 2.489002 1.361664 0.000000 4.369786 1.402446 1.257032 4.880015 6.268750 8.601115 7.233989 6.925349 9.078537 8.333931 9.720426 3.857201 2.472142 1.480257 0.000000 4.902874 8.356167 6.997544 2.630158 2.185641 2.170682 1.099191 3.454301 3.429817 3.904602 2.750813 4.025410 4.742587 6.098845 7.058968 0.000000 2.202842 7.270042 7.195142 2.746563 2.177582 3.957199 3.448808 1.090847 3.456939 2.191536 5.476382 2.783493 4.271605 5.033774 6.496958 4.351831 0.000000 6.369915 11.206776 10.517087 5.343766 3.922919 2.181626 3.427998 3.451670 1.096585 2.178488 2.758754 6.353014 7.706084 8.842001 10.170439 4.337483 4.360186 0.000000 4.717302 9.782776 9.585157 4.655053 3.424632 3.447858 3.901163 2.165186 2.173280 1.095744 4.727233 5.159270 6.648365 7.522835 8.970229 5.000345 2.514467 2.503918 0.000000 3.233052 6.077809 4.834407 1.023365 2.076254 3.937912 2.528400 3.376831 4.738829 4.510006 4.937034 2.064860 2.472892 3.833787 4.792375 2.278756 3.750934 5.815179 5.484326 0.000000 7.059193 10.751375 9.320472 4.940757 4.083904 2.184248 2.662256 4.905365 3.477579 4.641363 1.103663 6.334690 7.138007 8.492135 9.445023 2.396802 5.974362 3.830914 5.607710 4.675177 0.000000 7.458451 11.637599 10.435414 5.666058 4.518230 2.178675 3.290993 4.894155 2.868860 4.203620 1.106108 6.978031 8.005736 9.310774 10.407505 3.532650 5.965932 2.801739 4.959397 5.664083 1.784726 0.000000 7.451924 11.624584 10.416852 5.652250 4.509426 2.178143 3.278492 4.894120 2.882376 4.212936 1.106257 6.966516 7.990666 9.297780 10.392322 3.512296 5.965903 2.826735 4.973513 5.645535 1.784531 1.778953 0.000000 3.398952 4.032115 2.625354 2.609949 4.022760 6.139279 4.735089 5.029570 6.828529 6.355771 7.139083 2.255649 1.099653 2.123151 2.668553 4.429218 4.976307 7.921729 7.191712 2.214162 6.797869 7.850122 7.831143 0.000000 2.597362 2.525857 3.387872 4.078046 5.234123 7.702885 6.483808 5.474632 7.854188 6.864619 9.033002 2.712878 2.137403 1.094575 2.222619 6.653019 4.796499 8.902410 7.309369 4.468658 9.010460 9.673593 9.664013 3.102955 0.000000 6.025587 0.995455 2.406216 6.826783 8.196579 10.558146 9.198506 8.755806 10.986343 10.167609 11.689843 5.722595 4.415620 3.238655 1.969559 9.024606 8.218005 12.072189 10.725958 6.761266 11.406587 12.369952 12.355631 4.614049 3.511560 0.000000 C11H11NO3 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 0 194.12259999999992 AuxInfo=1/0/N:11,10,9,8,13,14,7,6,5,12,15,4,1,2,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,15.1/rA:26O1OO1NC3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s5s6;s5;s6;s8s9;s6;s1s4;s12;s13;s2s3s14;s7;s8;s9;s10;s4;s11;s11;s11;s13;s14;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8887340 0.1961911 0.1779296 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= 6328 NPrTT= 32733 LenC2= 5403 LenP2D= 18001. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 7.11D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 165 165 165 165 165 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -704.975372119237 -705.063885252117 -0.088513132880 -705.122109339284 -0.058224087167 -704.681402265658 0.440707073626 -705.294852267125 -0.613450001466 -705.318665204250 -0.023812937125 -705.322865504469 -0.004200300219 -705.323088887069 -0.000223382600 -705.323129072641 -0.000040185572 -705.323136592485 -0.000007519844 -705.323176584670 -0.000039992186 -705.323176026937 0.000000557734 -705.323176748275 -0.000000721338 -705.323176765841 -0.000000017566 -705.323176788250 -0.000000022409 -705.323176789904 -0.000000001654 -705.323176789967 -0.000000000062 -705.323176789985 -0.000000000019 -705.323176790001 -0.000000000015 -705.323176790 19 7.019510378629e+02 -3.378659447477e+03 1.105488835758e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 939524096 MDV= 828729514 LenX= 828729514 LenY= 828699489 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= 14878 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= 939523660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281502. 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= 14878 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= 7.87D-15 1.23D-09 XBig12= 9.77D+02 2.44D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.57D+02 2.38D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 6.05D-01 1.06D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 6.82D-04 3.13D-03. 63 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 8.15D-08 3.61D-05. 11 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 4.64D-12 2.59D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.06D-15 3.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 388 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.323 -5.497 137.461 0.000 0.113 59.143 519.712 -30.935 310.200 -0.028 0.418 87.191 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1029.800S 2018-01-25T21:19:18.000+01:00 -18.81961 -18.77437 -18.74959 -14.06139 -10.04843 -10.02228 -9.96443 -9.94639 -9.94108 -9.92703 -9.91675 -9.91208 -9.90802 -9.90554 -9.90098 -1.02334 -0.96294 -0.94316 -0.87858 -0.78411 -0.75067 -0.70827 -0.69154 -0.64314 -0.62913 -0.59020 -0.56490 -0.53121 -0.51479 -0.48987 -0.48057 -0.44850 -0.42858 -0.42147 -0.41291 -0.40801 -0.39670 -0.39241 -0.38235 -0.38005 -0.37131 -0.35715 -0.34825 -0.34179 -0.33234 -0.32230 -0.30935 -0.28692 -0.27947 -0.26159 -0.24460 -0.22811 -0.21944 -0.20549 -0.12647 -0.04704 -0.04192 -0.01172 0.03308 0.03385 0.03386 0.08309 0.09324 0.09387 0.11085 0.12133 0.13427 0.13810 0.14074 0.14846 0.15533 0.16791 0.17156 0.17905 0.19292 0.19664 0.21359 0.22591 0.23898 0.24017 0.24824 0.25217 0.26766 0.27514 0.28133 0.29348 0.29873 0.30296 0.32144 0.33268 0.33360 0.34403 0.34446 0.35143 0.35991 0.36245 0.37139 0.38142 0.38521 0.39393 0.40057 0.40297 0.41003 0.42007 0.43480 0.45702 0.45762 0.46814 0.48569 0.49472 0.49755 0.53479 0.55309 0.56278 0.58722 0.58960 0.61012 0.62156 0.63473 0.63635 0.64263 0.69778 0.73340 0.73890 0.74546 0.76353 0.76910 0.77071 0.79028 0.82577 0.84015 0.87193 0.88383 0.89475 0.92548 0.93458 0.94848 0.97046 0.98948 1.00775 1.03135 1.04863 1.05847 1.06802 1.09401 1.13985 1.16662 1.26290 1.27885 1.29140 1.30113 1.35176 1.39961 1.46824 1.55332 1.68917 1.71674 22.26555 22.31883 22.43388 22.53775 22.54327 22.55753 22.62269 22.64450 22.68912 22.69194 22.77350 31.48907 41.44427 41.52332 41.54980 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 O O O N C C C C C C C C C C C H H H H H H H H H H H -0.257367 -0.417119 -0.248042 -0.475602 0.506074 0.495275 -0.649409 -0.368024 -0.380739 -0.205849 -0.805749 0.232561 -0.298926 -0.213564 0.170263 0.224368 0.311951 0.233146 0.227883 0.310471 0.222476 0.233813 0.234304 0.244626 0.291084 0.382096 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 O O O N C C C C C C C C C C C -0.257367 -0.035023 -0.248042 -0.165131 0.506074 0.495275 -0.425042 -0.056074 -0.147592 0.022034 -0.115156 0.232561 -0.054300 0.077520 0.170263 0.00000 -7.88657223e-01 9.68637217e-01 -9.53032221e-04 2.98322792e+02 -5.49694619e+00 1.37460977e+02 4.58244870e-05 1.13463889e-01 5.91429326e+01 -0.0004 -0.0004 0.0005 5.7299 6.5068 18.2754 35.5634 39.3459 48.6691 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 34.9893 38.8629 48.6485 61.0249 80.4632 152.2207 158.4563 178.6283 214.0420 219.1518 276.9453 283.6289 296.4888 394.0854 443.4878 466.3456 514.7884 554.2600 576.4014 577.8341 605.8916 648.9309 654.1668 701.4614 708.0441 729.6336 787.0527 807.8590 875.5553 889.3920 909.5855 927.5946 936.7502 969.5698 983.2381 995.9151 999.1181 1013.2843 1047.8453 1058.8881 1096.9568 1149.1104 1183.8658 1197.9975 1218.9047 1274.5199 1299.9342 1322.2356 1327.1750 1381.8311 1397.7757 1409.2714 1469.2307 1469.7873 1488.4221 1520.7798 1589.9072 1604.7041 1619.1595 1627.6430 1658.5711 2978.5169 3058.0252 3083.9691 3101.3052 3106.3251 3125.3557 3150.7579 3170.2954 3198.6206 3521.0079 3524.5023 1.2575 3.1481 5.9159 6.1913 6.1647 5.4445 5.9522 2.6646 2.9861 6.0601 5.1833 3.5736 9.1295 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