Gaussian 09 GINC-KIMIK2070 CBGUSER 000066097 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 202.0999999999999 0 1 AuxInfo=1/0/N:14,15,9,12,13,7,8,10,11,6,3,4,5,1,2/E:(12,13)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s3s7;s1;s2;s9;s12;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7088.inp" -scrdir="/scratch/" chk=000066097.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000066097 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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 1 2 2 3 3 4 5 6 7 7 7 8 9 9 10 11 12 13 13 14 14 14 15 15 15 10 14 11 15 13 23 6 6 8 8 9 13 12 10 16 11 12 17 18 19 20 21 22 24 25 26 1.3623 1.4262 1.3621 1.4264 1.4212 0.9724 1.2536 1.2537 1.4221 1.3949 1.3949 1.4947 1.3949 1.3948 1.0862 1.3949 1.395 1.0876 1.0943 1.0942 1.0946 1.0946 1.0935 1.0946 1.0947 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 11 13 4 4 5 8 8 9 6 6 7 7 7 10 1 1 9 2 2 10 8 8 11 3 3 3 7 7 18 1 1 1 20 20 21 2 2 2 24 24 25 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 23 5 8 8 9 13 13 7 12 12 10 16 16 9 11 11 10 12 12 11 17 17 7 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 117.0246 117.0406 107.1795 122.2128 118.8914 118.8959 120.0065 121.327 118.6665 120.9581 119.0414 120.0005 119.9912 122.6178 117.3909 119.456 120.5334 120.0106 120.5358 119.4677 119.9965 119.9948 121.8309 118.1742 109.2753 105.8899 105.892 111.438 111.4392 112.554 110.6235 110.5056 108.2576 110.0893 108.6405 108.6606 110.6147 110.4988 108.2561 110.0975 108.6459 108.6644 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 15 15 11 11 11 23 23 23 4 4 5 5 9 9 13 13 8 8 13 13 8 8 8 9 9 9 6 6 7 7 7 7 16 16 1 1 9 9 2 2 10 10 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 14 14 14 11 11 15 15 15 13 13 13 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 12 9 11 20 21 22 10 12 24 25 26 7 18 19 7 12 7 12 6 12 6 12 10 16 10 16 3 18 19 3 18 19 11 17 11 17 1 11 1 11 2 12 2 12 8 17 8 17 89.999 -90.011 60.6814 -61.4986 179.6136 -90.0078 90.0608 60.7033 -61.4766 179.6359 -179.9961 59.8627 -59.8523 179.9558 0.0032 -0.0663 179.9811 -179.948 0.0041 0.1113 -179.9365 0.0006 179.9254 179.9428 -0.1324 179.9383 -63.3869 63.2603 -0.0031 116.6717 -116.6811 179.949 -0.1212 -0.0041 179.9258 179.9846 -0.0054 0.056 -179.934 0.0845 -179.9845 -179.9256 0.0054 179.9311 -0.0013 -0.0007 -179.9331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 156 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= 5807 LenP2D= 19668. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.18D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00327 0.00781 0.00893 0.01363 0.01403 0.01422 0.01613 0.01747 0.01944 0.02145 0.02156 0.02159 0.02165 0.02228 0.02509 0.03800 0.06624 0.07597 0.09500 0.10203 0.10230 0.10734 0.10787 0.11473 0.12971 0.13873 0.15425 0.15907 0.15995 0.16017 0.16059 0.16089 0.16262 0.16763 0.21456 0.21675 0.22902 0.23356 0.23946 0.24895 0.25014 0.25077 0.25375 0.26613 0.29265 0.33318 0.34205 0.34279 0.34284 0.34332 0.34390 0.34421 0.34430 0.34547 0.35066 0.35226 0.35576 0.40758 0.41592 0.42269 0.42711 0.43011 0.44518 0.46287 0.48284 0.49191 0.50714 0.51525 0.52908 0.70644 0.75578 0.81841 RFO step: Lambda=-1.03048949D-07. 1 2 0.00089655 0.00000082 0.00000046 0.00000007 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 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 2.64777 2.80795 2.66841 2.80482 2.77405 1.86740 2.44356 2.45503 2.78488 2.69924 2.66746 2.87293 2.67551 2.66532 2.06297 2.70463 2.64619 2.06451 2.09509 2.09498 2.08471 2.08870 2.07826 2.08896 2.08965 2.07881 2.03398 1.99333 1.90211 2.14588 2.07168 2.06562 2.03900 2.17253 2.07151 2.12807 2.02986 2.12514 2.13409 2.06984 2.07901 2.04809 2.14525 2.08859 2.13408 2.07000 2.07876 2.09907 2.08853 2.09550 1.88133 1.94363 1.94292 1.91621 1.91812 1.86194 1.94300 1.90673 1.83418 1.92051 1.93790 1.91974 1.93956 1.91906 1.83888 1.91718 1.92853 1.91939 2.20971 -0.98594 0.92436 -1.20022 3.02375 -1.18623 1.98363 1.01498 -1.11149 3.10413 3.13051 1.02761 -1.04786 -3.14006 0.01703 0.00337 -3.12272 3.12612 -0.03181 0.00303 3.12828 -0.00021 -3.11753 3.12401 0.00668 3.13358 -1.02957 1.01326 0.01080 2.13084 -2.10952 -3.14098 0.01474 0.01609 -3.11139 3.13657 0.04720 -0.02941 -3.11878 0.02118 3.13436 3.10751 -0.06249 -3.13732 -0.00990 0.03163 -3.12414 -0.00002 0.00009 0.00000 0.00008 -0.00001 0.00000 -0.00004 -0.00005 0.00001 0.00001 -0.00001 0.00008 0.00001 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00005 0.00002 0.00001 0.00002 -0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00001 0.00002 -0.00003 0.00005 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00039 0.00012 0.00035 -0.00007 -0.00005 -0.00008 -0.00006 0.00001 -0.00008 0.00009 0.00008 0.00014 0.00010 -0.00001 0.00002 0.00001 0.00001 0.00006 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00008 -0.00033 0.00013 0.00014 0.00004 -0.00017 0.00007 -0.00004 -0.00004 -0.00004 0.00011 -0.00007 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00010 0.00010 0.00000 0.00004 -0.00001 -0.00004 0.00008 0.00003 0.00012 -0.00013 -0.00013 0.00002 -0.00015 -0.00011 -0.00012 0.00024 0.00007 0.00005 -0.00015 -0.00005 -0.00013 0.00019 0.00006 0.00007 0.00050 0.00048 -0.00013 -0.00025 -0.00020 -0.00107 -0.00117 0.00075 0.00065 0.00066 0.00022 0.00031 0.00018 -0.00018 -0.00007 -0.00024 -0.00013 0.00016 0.00004 0.00015 0.00004 -0.00005 -0.00003 -0.00005 -0.00002 -0.00013 -0.00012 -0.00025 -0.00014 -0.00013 -0.00026 -0.00009 -0.00016 0.00002 -0.00005 -0.00002 0.00000 -0.00004 -0.00002 -0.00002 0.00008 -0.00004 0.00006 0.00003 0.00009 -0.00007 0.00000 -0.00010 0.00008 0.00000 0.00005 -0.00004 0.00002 -0.00003 -0.00003 0.00001 0.00008 -0.00009 0.00019 -0.00008 0.00004 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00013 -0.00015 0.00004 -0.00011 -0.00001 0.00011 0.00002 -0.00007 0.00004 0.00010 -0.00004 -0.00005 0.00002 0.00004 -0.00006 -0.00006 0.00009 -0.00005 -0.00012 0.00009 0.00003 0.00003 0.00008 -0.00011 0.00017 -0.00005 -0.00010 -0.00003 0.00000 0.00000 -0.00002 -0.00009 -0.00011 0.00003 0.00010 0.00008 -0.00012 -0.00002 0.00008 0.00000 0.00000 0.00005 0.00065 0.00022 0.00035 0.00039 0.00040 -0.00058 -0.00076 0.00079 0.00088 0.00078 0.00023 0.00019 0.00028 -0.00015 -0.00026 0.00001 -0.00010 -0.00022 -0.00010 -0.00017 -0.00005 0.00008 -0.00007 0.00003 -0.00012 0.00006 0.00009 0.00007 0.00011 0.00014 0.00012 0.00017 0.00011 0.00006 0.00000 -0.00042 -0.00001 -0.00027 0.00014 0.00022 0.00040 -0.00023 -0.00005 0.00019 0.00025 0.00002 0.00008 -0.00005 0.00046 0.00011 0.00040 -0.00010 -0.00003 -0.00011 -0.00010 0.00002 0.00000 0.00000 0.00027 0.00006 0.00013 -0.00003 0.00000 0.00000 0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00005 -0.00048 0.00017 0.00003 0.00003 -0.00006 0.00010 -0.00010 0.00000 0.00005 0.00007 -0.00012 -0.00001 0.00008 -0.00006 -0.00006 0.00010 -0.00006 -0.00022 0.00020 0.00002 0.00007 0.00008 -0.00015 0.00025 -0.00001 0.00002 -0.00016 -0.00013 0.00003 -0.00018 -0.00019 -0.00023 0.00027 0.00017 0.00013 -0.00026 -0.00007 -0.00005 0.00019 0.00006 0.00012 0.00116 0.00070 0.00023 0.00014 0.00020 -0.00165 -0.00193 0.00154 0.00153 0.00145 0.00045 0.00050 0.00046 -0.00033 -0.00033 -0.00023 -0.00023 -0.00006 -0.00006 -0.00002 -0.00002 0.00002 -0.00010 -0.00002 -0.00014 -0.00007 -0.00003 -0.00017 -0.00003 0.00001 -0.00013 0.00008 -0.00004 0.00007 -0.00005 -0.00044 0.00000 -0.00031 0.00012 0.00020 0.00048 -0.00027 0.00001 0.00022 0.00034 -0.00005 0.00008 2.64772 2.80842 2.66853 2.80522 2.77394 1.86738 2.44346 2.45494 2.78490 2.69924 2.66747 2.87319 2.67557 2.66545 2.06294 2.70463 2.64619 2.06453 2.09511 2.09498 2.08466 2.08868 2.07826 2.08897 2.08963 2.07882 2.03403 1.99285 1.90228 2.14592 2.07171 2.06556 2.03910 2.17243 2.07151 2.12812 2.02993 2.12502 2.13407 2.06992 2.07895 2.04803 2.14535 2.08853 2.13387 2.07020 2.07878 2.09914 2.08861 2.09535 1.88158 1.94362 1.94294 1.91604 1.91798 1.86197 1.94282 1.90653 1.83395 1.92078 1.93807 1.91987 1.93929 1.91900 1.83884 1.91737 1.92859 1.91951 2.21087 -0.98524 0.92458 -1.20009 3.02395 -1.18788 1.98170 1.01653 -1.10996 3.10558 3.13096 1.02811 -1.04741 -3.14039 0.01670 0.00315 -3.12295 3.12606 -0.03187 0.00301 3.12826 -0.00018 -3.11763 3.12399 0.00654 3.13350 -1.02960 1.01309 0.01076 2.13085 -2.10965 -3.14090 0.01469 0.01616 -3.11144 3.13613 0.04720 -0.02973 -3.11866 0.02137 3.13484 3.10724 -0.06248 -3.13710 -0.00956 0.03158 -3.12407 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000021 0.004384 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.591335e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 3 3 4 5 6 7 7 7 8 9 9 10 11 12 13 13 14 14 14 15 15 15 10 14 11 15 13 23 6 6 8 8 9 13 12 10 16 11 12 17 18 19 20 21 22 24 25 26 1.4011 1.4859 1.4121 1.4842 1.468 0.9882 1.2931 1.2991 1.4737 1.4284 1.4116 1.5203 1.4158 1.4104 1.0917 1.4312 1.4003 1.0925 1.1087 1.1086 1.1032 1.1053 1.0998 1.1054 1.1058 1.1001 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 10 11 13 4 4 5 8 8 9 6 6 7 7 7 10 1 1 9 2 2 10 8 8 11 3 3 3 7 7 18 1 1 1 20 20 21 2 2 2 24 24 25 1 2 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 14 15 23 5 8 8 9 13 13 7 12 12 10 16 16 9 11 11 10 12 12 11 17 17 7 18 19 18 19 19 20 21 22 21 22 22 24 25 26 25 26 26 116.5384 114.2096 108.9829 122.9502 118.6985 118.3513 116.8261 124.477 118.6887 121.9296 116.3026 121.7617 122.2742 118.5931 119.1184 117.3471 122.9136 119.6674 122.274 118.6024 119.1042 120.2677 119.6641 120.0632 107.7923 111.3617 111.321 109.7905 109.9 106.6814 111.3255 109.2473 105.0906 110.0374 111.0333 109.9929 111.1284 109.9543 105.3603 109.8463 110.4968 109.9728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 14 14 10 10 10 15 15 11 11 11 23 23 23 4 4 5 5 9 9 13 13 8 8 13 13 8 8 8 9 9 9 6 6 7 7 7 7 16 16 1 1 9 9 2 2 10 1 1 1 1 1 2 2 2 2 2 3 3 3 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 10 10 14 14 14 11 11 15 15 15 13 13 13 8 8 8 8 8 8 8 8 9 9 9 9 13 13 13 13 13 13 12 12 12 12 10 10 10 10 11 11 11 11 12 12 12 9 11 20 21 22 10 12 24 25 26 7 18 19 7 12 7 12 6 12 6 12 10 16 10 16 3 18 19 3 18 19 11 17 11 17 1 11 1 11 2 12 2 12 8 17 8 126.6068 -56.4905 52.9617 -68.7676 173.2481 -67.966 113.6536 58.1541 -63.6836 177.8537 179.3648 58.8779 -60.0381 -179.9123 0.9757 0.1933 -178.9188 179.1138 -1.8225 0.1733 179.2371 -0.0118 -178.6216 178.9925 0.3827 179.5407 -58.99 58.0556 0.6185 122.0879 -120.8665 -179.9648 0.8443 0.9216 -178.2694 179.712 2.7044 -1.6852 -178.6929 1.2133 179.5858 178.0471 -3.5804 -179.7552 -0.5674 1.8121 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 202.0999999999999 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0.02437 0.01147 -0.07727 -0.05916 0.08618 0.12589 0.02137 0.00244 -0.00856 0.00739 0.01210 0.02349 0.00255 0.00440 -0.00532 0.00562 0.01532 0.03314 -0.01313 -0.22946 0.14434 0.07391 -0.21292 0.49545 0.02197 -0.16636 0.21926 -0.47761 -1.24437 0.62903 -1.02336 -0.02716 -1.07286 -0.02660 -0.69518 0.34500 -0.24297 -0.24708 0.16604 0.00901 -0.17097 0.09535 -0.16625 0.12934 0.14491 -0.00958 -0.28591 -0.53712 -0.07734 0.06488 0.58969 -0.37876 -0.14527 0.08800 -0.01847 0.04546 0.49555 -0.04597 0.14502 0.04670 0.91431 0.20336 -0.50003 0.31465 -0.14389 0.30761 0.04120 -0.55181 -0.24344 0.06408 0.36137 -0.10441 -0.19080 0.07544 0.23319 -0.16608 -0.10141 -0.19794 -0.03539 0.19892 0.05512 0.16533 -0.06831 -0.37605 -0.50282 -0.08050 -1.15117 -0.87845 -0.58343 0.36006 -0.34258 0.05766 0.18521 -0.17429 0.40183 0.74545 0.22412 -0.91944 0.89937 -0.52793 -1.34392 -0.35437 0.59134 0.16222 0.01263 0.48849 0.48428 -0.05632 -0.22910 0.03722 -0.05229 0.05918 -0.15332 0.20968 0.22352 -0.09972 -0.05271 0.01730 -0.11173 -0.08101 0.00020 0.00841 0.01482 0.00725 0.01042 0.00531 -0.00187 -0.00119 0.02740 0.03036 -0.01335 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13214 0.85962 0.92933 0.88673 1.08863 1.29856 1.10509 0.24093 0.39769 0.32104 1.13214 0.85961 0.92922 0.88860 1.13935 1.24183 1.11094 0.28451 0.35760 0.32387 1.13225 0.85955 0.93911 0.89730 1.12720 0.99051 1.35638 0.39702 0.23342 0.54020 1.13266 0.85890 0.98419 0.91842 1.37746 0.90066 1.04696 0.44207 0.17964 0.36202 1.13264 0.85891 0.98169 0.92376 1.05651 1.22223 1.05475 0.26887 0.33348 0.37739 1.15951 0.83050 0.89641 0.58697 1.01255 0.97593 0.98564 0.15661 0.07222 0.30340 1.17432 0.81383 0.76167 0.36202 0.93507 0.91670 0.76753 -0.05266 -0.15041 0.19049 1.17422 0.81384 0.76009 0.35020 0.83004 0.93320 0.87816 -0.06053 -0.15279 0.21062 1.17430 0.81393 0.74882 0.58191 0.90743 0.97077 0.77278 0.03288 0.22645 0.22773 1.17437 0.81378 0.77349 0.29824 0.83159 0.92953 0.80676 -0.02103 -0.03456 0.19702 1.17432 0.81386 0.76724 0.30397 0.84997 0.89857 0.83610 -0.04140 -0.05183 0.19982 1.17431 0.81394 0.75194 0.56314 0.91346 0.96677 0.76620 0.18057 0.19858 0.21936 1.17431 0.81407 0.74930 0.62224 0.91855 0.73946 0.97625 0.13428 0.06751 0.22367 1.17430 0.81433 0.74857 0.67596 0.93428 0.95383 0.77231 0.17845 0.17833 0.10148 1.17431 0.81432 0.74865 0.67477 0.94329 0.94081 0.77609 0.18181 0.17475 0.10326 0.50671 0.16720 0.50585 0.18877 0.51635 0.24837 0.51660 0.24876 0.51670 0.24473 0.51841 0.25913 0.51650 0.24553 0.49578 0.14107 0.51692 0.24646 0.51860 0.26173 0.51663 0.24560 2.7407 2.4579 -0.3131 3.6946 -86.3708 -84.9892 -84.8933 -14.0693 2.4378 6.7576 -0.9531 0.4286 0.5245 -14.0693 2.4378 6.7576 41.0355 16.3855 2.0981 2.8345 51.1835 -3.6246 -4.4692 -4.2266 -6.0470 18.6086 -2612.7257 -1391.0320 -218.0190 -133.9366 31.6237 -124.5368 -0.3629 -5.5973 -15.6654 -564.8132 -442.5561 -276.6622 43.8568 12.3127 9.5105 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 0 202.0999999999999 AuxInfo=1/0/N:14,15,9,12,13,7,8,10,11,6,3,4,5,1,2/E:(12,13)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s3s7;s1;s2;s9;s12;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946729 0.000000 4.774903 6.373214 0.000000 6.374120 4.945583 5.775910 0.000000 6.433099 6.042231 4.131165 2.277555 0.000000 5.682818 4.870425 4.494090 1.293078 1.299147 0.000000 3.718570 4.285235 2.414556 3.691735 2.846900 2.537438 0.000000 4.210117 3.721269 3.787585 2.382008 2.382834 1.473693 1.428377 0.000000 2.401698 3.763725 2.651310 4.800615 4.252340 3.794000 1.411562 2.419207 0.000000 1.401141 2.490105 4.054757 4.994345 5.068563 4.282367 2.471431 2.810492 1.410424 0.000000 2.488157 1.412063 5.002520 4.125516 4.819672 3.755290 2.873579 2.442128 2.456833 1.431229 0.000000 3.743890 2.418258 4.884761 2.725417 3.634194 2.454669 2.484723 1.415818 2.811488 2.441087 1.400304 0.000000 4.918939 5.804735 1.467963 4.360050 2.672961 3.068380 1.520288 2.609607 2.522724 3.841773 4.392824 3.904285 0.000000 1.485904 3.049093 5.900621 7.046569 7.347407 6.503070 4.776502 5.079219 3.561322 2.455918 3.086797 4.396158 6.012588 0.000000 3.199479 1.484244 6.983603 5.894191 6.938781 5.809894 5.078615 4.655716 4.411696 3.134279 2.432245 3.452728 6.548713 3.477764 0.000000 2.601813 4.647517 2.192158 5.781439 4.931545 4.686337 2.158526 3.411122 1.091676 2.163230 3.442443 3.903096 2.690131 3.777107 5.157315 0.000000 4.644932 2.640055 5.880892 2.353409 3.929998 2.635923 3.466445 2.174651 3.903811 3.436799 2.164977 1.092489 4.781603 5.130797 3.652682 4.995463 0.000000 5.609774 6.275896 2.137688 4.279998 2.419633 3.037374 2.163745 2.919237 3.258190 4.494718 4.892845 4.249750 1.108672 6.811734 6.884696 3.474876 5.007779 0.000000 5.598221 6.287885 2.137142 4.270200 2.412726 3.028953 2.165104 2.915101 3.252139 4.482260 4.899719 4.254496 1.108618 6.513479 7.210445 3.460449 5.019422 1.778710 0.000000 2.148764 2.318408 6.539032 6.731253 7.373092 6.384763 5.048484 5.038628 4.019557 2.718689 2.796226 4.094061 6.422615 1.103183 2.860900 4.480889 4.628663 7.164653 6.872759 0.000000 2.124236 3.697050 5.691410 7.121310 7.265890 6.515501 4.752352 5.147553 3.612756 2.800851 3.515867 4.642468 5.857305 1.105293 4.410942 3.729368 5.411283 6.776708 6.204879 1.809492 0.000000 2.065982 3.852476 6.560901 8.078456 8.335465 7.517529 5.674416 6.071066 4.366186 3.330764 4.036350 5.393077 6.839734 1.099766 3.931021 4.395300 6.117456 7.614781 7.407914 1.815871 1.806203 0.000000 5.731755 7.348182 0.988188 6.358191 4.469153 5.065311 3.279356 4.573412 3.638928 5.042940 5.967865 5.763870 2.018704 6.841769 7.952648 3.132839 6.718557 2.398380 2.404753 7.507347 6.584446 7.470092 0.000000 2.539924 2.146578 6.647974 6.519192 7.247908 6.232005 5.049498 4.938346 4.134964 2.877909 2.716752 3.935915 6.443063 2.964046 1.105432 4.682424 4.384439 6.824067 7.196532 2.650278 4.004657 3.209757 7.610720 0.000000 3.871434 2.132136 7.030552 5.539147 6.642250 5.528928 5.070262 4.530699 4.620985 3.552062 2.740251 3.403829 6.479844 4.427376 1.105797 5.420364 3.478340 6.638670 7.191726 3.898998 5.328638 4.902380 7.961354 1.809630 0.000000 3.987894 2.068359 8.030065 6.620960 7.862096 6.678407 6.097622 5.592113 5.422297 4.085491 3.325470 4.294592 7.588550 3.912721 1.100059 6.151306 4.309836 7.948440 8.199178 3.103474 4.850730 4.227637 9.006198 1.812103 1.806635 0.000000 0.8292496 0.4226307 0.2951679 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= 167 167 167 167 167 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 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= 5777 LenP2D= 19519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.71D-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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -778.979829212951 -778.996609146560 -0.016779933609 -778.860821569638 0.135787576922 -779.045380221249 -0.184558651611 -779.224306782482 -0.178926561232 -778.873510193072 0.350796589410 -779.276668521589 -0.403158328518 -779.321907360286 -0.045238838697 -779.326403333847 -0.004495973561 -779.326658142287 -0.000254808440 -779.326689849883 -0.000031707595 -779.326695644522 -0.000005794639 -779.326697301510 -0.000001656989 -779.326682880327 0.000014421183 -779.326682885513 -0.000000005186 -779.326683160925 -0.000000275412 -779.326683120248 0.000000040677 -779.326683237943 -0.000000117695 -779.326683245372 -0.000000007428 -779.326683245629 -0.000000000257 -779.326683245621 0.000000000008 -779.326683245673 -0.000000000053 -779.326683246 22 7.772101186652e+02 -3.884320324330e+03 1.298596091499e+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= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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. 1.07825736e+00 9.66997899e-01 -1.23172058e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.018951653 0.003972380 -0.029214592 0.020499735 -0.009894274 0.030454581 0.026397978 0.030297853 -0.003867397 0.002248271 -0.053121773 0.006792974 -0.046271896 0.029656847 -0.003776651 0.011848263 -0.003452619 0.001027517 -0.012911491 0.020950416 -0.003548134 0.022191412 0.001606869 0.000481973 0.004116978 0.001826219 0.000473885 -0.010833565 0.009771685 0.003782563 -0.016742462 -0.009683938 -0.004297175 0.005958755 -0.012941580 0.000448504 -0.006070757 0.005093309 -0.000835267 0.010038103 0.004773202 0.015649286 0.008510622 -0.005563094 -0.014853238 -0.006337451 0.004221738 -0.000794880 -0.003451780 -0.003445984 0.000728036 -0.009667950 -0.013392456 -0.000157125 -0.009652319 -0.013000040 0.003773457 0.000817894 -0.005598875 0.006620940 -0.004839222 0.005840322 0.005787435 0.003670914 0.001481327 -0.003852120 -0.007992281 0.012435287 -0.001706948 0.001736967 0.005339400 -0.006909151 -0.005636342 -0.005051639 -0.006070221 0.003419969 -0.002120583 0.003861751 0.053121773 0.013555933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -779.354030780684 -779.354056617534 -0.000025836850 -779.354053533605 0.000003083929 -779.354057021888 -0.000003488283 -779.354057225159 -0.000000203271 -779.354057310944 -0.000000085785 -779.354057318932 -0.000000007988 -779.354057319390 -0.000000000458 -779.354057319389 0.000000000001 -779.354057319393 -0.000000000004 -779.354057319 10 7.759154404250e+02 -3.843707782375e+03 1.279223225750e+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= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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. (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 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 -18.804651 -18.799102 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0.498876 0.507397 0.549739 0.558880 0.562880 0.582441 0.595404 0.603606 0.605820 0.638394 0.680695 0.684824 0.713081 0.720795 0.730569 0.752005 0.773377 0.799460 0.805296 0.827599 0.850558 0.863889 0.873901 0.891508 0.893953 0.911728 0.923858 0.944145 0.958110 1.005774 1.012172 1.056168 1.064454 1.079035 1.101184 1.110459 1.118042 1.124163 1.139985 1.162789 1.176129 1.192512 1.279493 1.321062 1.391023 1.428637 1.572951 1.658003 1.706159 1.738921 1.780633 22.253977 22.497014 22.507608 22.521409 22.575976 22.582575 22.657783 22.688686 22.766254 31.351187 41.456462 41.481187 41.529955 41.542834 41.571518 29.117145 29.117497 29.116809 29.116786 29.118906 22.046927 15.955564 15.955413 15.954058 15.958683 15.958519 15.958378 15.954778 15.952655 15.952691 2.485888 2.442371 2.619307 2.780089 2.570322 1.651991 1.895182 1.715550 1.788787 1.638666 1.775006 1.872771 1.581398 1.947992 1.891518 1.578689 1.951202 1.638485 1.987793 1.728599 1.590011 1.740218 1.332432 1.152377 1.300169 1.368698 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4.859272 4.778795 5.385596 5.383926 5.353414 57.408538 57.391203 57.409514 57.395575 57.406242 57.396386 57.395551 57.398797 57.384830 80.066834 105.852077 105.849708 105.842840 105.840317 105.837685 7.759154404250D+02 PT2383.600S 2017-05-31T01:38:33.000+02:00 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 O O N C C C C C C C C C H H H H H H H H H H H -0.259747 -0.267668 -0.472958 -0.202983 -0.210232 0.020252 0.281426 0.262955 -0.457000 0.230815 0.249367 -0.548264 -0.419646 -0.531840 -0.532073 0.326084 0.305377 0.235276 0.234645 0.238570 0.222456 0.237971 0.363146 0.236623 0.219671 0.237777 0.00000 -14.20597 -9.98952 -9.98399 -9.97608 -9.96407 -9.95613 -9.95571 -9.95218 -9.93405 -9.92222 -1.10242 -0.98632 -0.96542 -0.94635 -0.94282 -0.81621 -0.73961 -0.72196 -0.67566 -0.65151 -0.63213 -0.60317 -0.56910 -0.53368 -0.49163 -0.48721 -0.47624 -0.46517 -0.45250 -0.44425 -0.42936 -0.42778 -0.41557 -0.41378 -0.40257 -0.39752 -0.39328 -0.38538 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22.76625 31.35119 41.45646 41.48119 41.52996 41.54283 41.57152 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|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 -18.80465 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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13233 0.85941 0.94184 0.91155 1.02239 1.27921 1.12566 0.21123 0.43001 0.36598 1.13234 0.85941 0.94091 0.91871 1.07999 1.25066 1.09418 0.26546 0.41346 0.34374 1.13234 0.85951 0.94260 0.91475 1.12079 0.97666 1.34338 0.41114 0.25095 0.53355 1.13275 0.85883 0.99030 0.92913 1.37027 0.87650 1.04186 0.45094 0.19356 0.36772 1.13275 0.85885 0.98780 0.93441 1.01769 1.21596 1.05784 0.26983 0.36648 0.38706 1.15967 0.83046 0.89334 0.65242 0.98664 0.95664 0.96457 0.15193 0.08296 0.30664 1.17440 0.81390 0.76001 0.39894 0.92253 0.89522 0.76256 -0.05241 -0.16148 0.19341 1.17434 0.81389 0.75666 0.42725 0.80909 0.90490 0.86959 -0.06951 -0.14621 0.21144 1.17433 0.81395 0.74766 0.60912 0.89337 0.96555 0.77420 0.02457 0.22477 0.22937 1.17445 0.81387 0.77119 0.33902 0.82173 0.89860 0.80868 -0.05574 -0.00173 0.20290 1.17439 0.81394 0.76286 0.34780 0.83728 0.87048 0.84016 -0.05782 -0.05695 0.20966 1.17434 0.81396 0.75107 0.58684 0.90236 0.96188 0.76614 0.18103 0.18275 0.21852 1.17438 0.81414 0.74389 0.65083 0.90658 0.72717 0.96295 0.13601 0.07169 0.21832 1.17437 0.81431 0.74758 0.70286 0.83879 0.98992 0.79858 0.14675 0.19366 0.12348 1.17438 0.81431 0.74702 0.69855 0.88115 0.97451 0.76956 0.16854 0.19241 0.10793 0.50260 0.16773 0.50137 0.19202 0.50772 0.25555 0.50783 0.25444 0.50858 0.22871 0.51211 0.25539 0.51340 0.25015 0.48655 0.14910 0.51075 0.24112 0.51218 0.25703 0.51340 0.24860 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 O O N C C C C C C C C C H H H H H H H H H H H -0.279610 -0.298864 -0.485672 -0.211880 -0.228673 0.014724 0.292912 0.248555 -0.456901 0.227023 0.258202 -0.538881 -0.405971 -0.530290 -0.528365 0.329674 0.306614 0.236738 0.237733 0.262705 0.232500 0.236453 0.364354 0.248137 0.230791 0.237992 0.00000 1.48558129e+00 1.01758785e+00 -2.97902406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7760 2.5865 -0.7572 4.6391 -81.2326 -88.5632 -85.9942 -16.2219 3.4696 5.9061 4.0307 -3.2999 -0.7309 -16.2219 3.4696 5.9061 86.6869 22.7688 -4.4678 -6.3572 52.2471 -12.1798 0.2310 -3.3341 -13.3295 17.0053 -2760.0640 -1330.8691 -225.4285 -158.8433 47.3250 -141.3450 48.2031 -3.5483 56.6001 -615.2943 -487.2686 -267.1795 54.7101 28.9372 9.2396 0 -779.3540573 7.028E-9 3.642E-5 2.996751,-2.4533751,-0.5433759,-12.060577,2.5795682,4.3910633 C01 [X(C9H11N1O5)] 1.4855813 1.0175879 -0.2979024 @ -0.000069404 -0.000005902 -0.000086488 -0.000009414 0.000044301 0.000092619 -0.000033398 -0.000005131 -0.000004086 -0.000007654 0.000043517 -0.000021458 0.000050851 -0.000016892 -0.000004106 -0.000062384 -0.000020792 0.000013047 0.000096787 -0.000037051 -0.000001889 -0.000028082 -0.000018284 -0.000005256 -0.000070348 0.000027920 -0.000006530 0.000074762 -0.000004154 0.000040469 0.000002602 -0.000043658 -0.000009423 -0.000037058 0.000029020 -0.000022128 -0.000042224 0.000067003 -0.000013524 0.000080720 -0.000022549 0.000115219 0.000028074 -0.000028794 -0.000095797 0.000013093 -0.000007096 0.000000447 0.000018816 -0.000005338 0.000001262 0.000009751 -0.000006301 -0.000007926 0.000005458 -0.000002531 0.000001184 -0.000005680 -0.000006828 -0.000010739 -0.000013704 -0.000005133 -0.000000003 -0.000009106 0.000004183 -0.000006791 0.000011863 0.000011856 0.000000869 0.000004183 0.000010529 0.000019386 -0.000006969 0.000004780 0.000004513 -0.000001534 -0.000006677 0.000007127 202.0999999999999 AuxInfo=1/0/N:14,15,9,12,13,7,8,10,11,6,3,4,5,1,2/E:(12,13)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s3s7;s1;s2;s9;s12;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000066097 EM64L-G09RevD.01 31-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C9H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 202.0999999999999 0 1 AuxInfo=1/0/N:14,15,9,12,13,7,8,10,11,6,3,4,5,1,2/E:(12,13)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s3s7;s1;s2;s9;s12;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7869.inp" -scrdir="/scratch/" chk=000066097-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 000066097 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 16 16 14 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 15.9949146 15.9949146 14.0030740 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 0 0 2 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| 0.000130 0.000046 0.023827 0.006725 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.743116e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1009.2150529825 172 404 172 56 56 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 0 202.0999999999999 AuxInfo=1/0/N:14,15,9,12,13,7,8,10,11,6,3,4,5,1,2/E:(12,13)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s3s7;s1;s2;s9;s12;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.946728 0.000000 4.774904 6.373214 0.000000 6.374120 4.945583 5.775910 0.000000 6.433099 6.042230 4.131165 2.277556 0.000000 5.682817 4.870425 4.494090 1.293078 1.299148 0.000000 3.718570 4.285234 2.414556 3.691736 2.846900 2.537438 0.000000 4.210118 3.721269 3.787586 2.382008 2.382834 1.473693 1.428377 0.000000 2.401698 3.763725 2.651310 4.800615 4.252340 3.794000 1.411561 2.419207 0.000000 1.401141 2.490104 4.054757 4.994345 5.068564 4.282366 2.471431 2.810492 1.410425 0.000000 2.488157 1.412062 5.002521 4.125516 4.819673 3.755290 2.873579 2.442129 2.456833 1.431229 0.000000 3.743890 2.418257 4.884761 2.725417 3.634195 2.454669 2.484723 1.415818 2.811489 2.441087 1.400304 0.000000 4.918939 5.804734 1.467963 4.360051 2.672961 3.068380 1.520288 2.609607 2.522724 3.841773 4.392824 3.904285 0.000000 1.485904 3.049093 5.900622 7.046569 7.347407 6.503070 4.776502 5.079219 3.561322 2.455919 3.086797 4.396158 6.012588 0.000000 3.199479 1.484245 6.983603 5.894192 6.938782 5.809894 5.078615 4.655716 4.411697 3.134279 2.432245 3.452729 6.548713 3.477764 0.000000 2.601813 4.647516 2.192159 5.781440 4.931545 4.686337 2.158526 3.411122 1.091676 2.163230 3.442443 3.903096 2.690131 3.777108 5.157315 0.000000 4.644931 2.640054 5.880892 2.353409 3.929999 2.635923 3.466445 2.174651 3.903810 3.436798 2.164976 1.092489 4.781603 5.130796 3.652682 4.995463 0.000000 5.609774 6.275896 2.137687 4.279999 2.419633 3.037374 2.163745 2.919237 3.258189 4.494718 4.892845 4.249750 1.108672 6.811735 6.884696 3.474876 5.007779 0.000000 5.598221 6.287884 2.137142 4.270200 2.412726 3.028953 2.165104 2.915101 3.252139 4.482260 4.899719 4.254496 1.108618 6.513479 7.210445 3.460449 5.019422 1.778710 0.000000 2.148763 2.318408 6.539032 6.731252 7.373092 6.384762 5.048483 5.038628 4.019557 2.718689 2.796226 4.094061 6.422614 1.103182 2.860900 4.480888 4.628662 7.164652 6.872758 0.000000 2.124235 3.697050 5.691410 7.121310 7.265890 6.515501 4.752351 5.147553 3.612756 2.800851 3.515867 4.642467 5.857305 1.105293 4.410941 3.729368 5.411282 6.776707 6.204878 1.809490 0.000000 2.065982 3.852476 6.560901 8.078456 8.335465 7.517529 5.674415 6.071066 4.366186 3.330764 4.036350 5.393077 6.839734 1.099766 3.931021 4.395300 6.117456 7.614781 7.407914 1.815871 1.806202 0.000000 5.731755 7.348181 0.988188 6.358192 4.469153 5.065312 3.279357 4.573412 3.638928 5.042940 5.967865 5.763871 2.018704 6.841769 7.952648 3.132839 6.718557 2.398380 2.404753 7.507346 6.584446 7.470092 0.000000 2.539923 2.146578 6.647974 6.519192 7.247908 6.232004 5.049497 4.938345 4.134964 2.877908 2.716752 3.935914 6.443062 2.964046 1.105432 4.682423 4.384439 6.824066 7.196531 2.650278 4.004656 3.209756 7.610719 0.000000 3.871434 2.132136 7.030552 5.539147 6.642250 5.528927 5.070262 4.530699 4.620985 3.552061 2.740250 3.403829 6.479844 4.427376 1.105797 5.420364 3.478340 6.638670 7.191725 3.898999 5.328637 4.902379 7.961354 1.809631 0.000000 3.987893 2.068360 8.030066 6.620960 7.862097 6.678407 6.097621 5.592113 5.422297 4.085491 3.325470 4.294592 7.588550 3.912720 1.100059 6.151306 4.309836 7.948440 8.199178 3.103475 4.850729 4.227636 9.006198 1.812103 1.806635 0.000000 C9H11NO5 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 0 202.0999999999999 AuxInfo=1/0/N:14,15,9,12,13,7,8,10,11,6,3,4,5,1,2/E:(12,13)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,12.1,13.1/rA:26OOOO1O1NC3C3C3C3C3C3CCCHHHHHHHHHHH/rB:;;;;s4s5;;s6s7;s7;s1s9;s2s10;s8s11;s3s7;s1;s2;s9;s12;s13;s13;s14;s14;s14;s3;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8292496 0.4226307 0.2951679 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= 5777 LenP2D= 19519. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.71D-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= 167 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -779.006105980533 -779.015984968524 -0.009878987991 -778.794217012453 0.221767956071 -779.082226409497 -0.288009397045 -779.208161826754 -0.125935417256 -779.015175434894 0.192986391860 -779.269511807519 -0.254336372625 -779.294013666184 -0.024501858665 -779.346222279468 -0.052208613284 -779.353783308239 -0.007561028771 -779.354053946569 -0.000270638330 -779.354104761457 -0.000050814889 -779.354129588229 -0.000024826772 -779.354133160385 -0.000003572156 -779.354134334605 -0.000001174220 -779.354065214470 0.000069120135 -779.354065286419 -0.000000071949 -779.354064932682 0.000000353737 -779.354065498783 -0.000000566101 -779.354065556060 -0.000000057278 -779.354065556571 -0.000000000511 -779.354065556715 -0.000000000143 -779.354065556724 -0.000000000009 -779.354065556746 -0.000000000022 -779.354065557 24 7.759154043350e+02 -3.843707546040e+03 1.279223023166e+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= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281460. 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= 8.02D-15 1.23D-09 XBig12= 6.16D+02 1.36D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.02D-15 1.23D-09 XBig12= 3.61D+02 6.12D+00. 78 vectors produced by pass 2 Test12= 8.02D-15 1.23D-09 XBig12= 1.33D+00 1.70D-01. 78 vectors produced by pass 3 Test12= 8.02D-15 1.23D-09 XBig12= 8.40D-04 3.94D-03. 59 vectors produced by pass 4 Test12= 8.02D-15 1.23D-09 XBig12= 1.33D-07 3.52D-05. 11 vectors produced by pass 5 Test12= 8.02D-15 1.23D-09 XBig12= 1.61D-11 6.25D-07. 2 vectors produced by pass 6 Test12= 8.02D-15 1.23D-09 XBig12= 3.42D-15 6.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 384 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.488 -6.803 145.588 0.720 2.126 67.290 399.256 -24.038 340.246 0.995 23.114 105.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1171.200S 2017-05-31T01:43:31.000+02:00 -18.80465 -18.79912 -18.79424 -18.79317 -18.77497 -14.20598 -9.98951 -9.98399 -9.97608 -9.96407 -9.95614 -9.95572 -9.95218 -9.93405 -9.92222 -1.10242 -0.98633 -0.96543 -0.94635 -0.94282 -0.81621 -0.73961 -0.72197 -0.67566 -0.65151 -0.63213 -0.60317 -0.56910 -0.53368 -0.49163 -0.48721 -0.47624 -0.46518 -0.45250 -0.44425 -0.42936 -0.42778 -0.41558 -0.41378 -0.40257 -0.39752 -0.39328 -0.38538 -0.35498 -0.34685 -0.31899 -0.30647 -0.30083 -0.27665 -0.26418 -0.25245 -0.24971 -0.23619 -0.23293 -0.22818 -0.22165 -0.13212 -0.05720 -0.04428 0.01586 0.02602 0.03952 0.06286 0.07351 0.09471 0.09937 0.11472 0.12038 0.12525 0.14328 0.14694 0.15032 0.15139 0.15892 0.17071 0.17174 0.17595 0.19285 0.19895 0.20003 0.20881 0.22270 0.23475 0.24357 0.24883 0.25260 0.27348 0.28074 0.29141 0.29334 0.31327 0.32766 0.32988 0.33962 0.35814 0.36706 0.37384 0.37780 0.38808 0.39226 0.41755 0.42244 0.43214 0.45255 0.47681 0.48659 0.49887 0.50739 0.54974 0.55886 0.56288 0.58243 0.59540 0.60359 0.60581 0.63840 0.68069 0.68482 0.71308 0.72080 0.73057 0.75200 0.77338 0.79946 0.80531 0.82760 0.85056 0.86388 0.87390 0.89151 0.89395 0.91173 0.92385 0.94412 0.95811 1.00578 1.01217 1.05616 1.06442 1.07902 1.10119 1.11045 1.11804 1.12416 1.13998 1.16278 1.17612 1.19251 1.27951 1.32105 1.39101 1.42865 1.57295 1.65800 1.70614 1.73890 1.78063 22.25398 22.49701 22.50761 22.52140 22.57598 22.58258 22.65778 22.68868 22.76625 31.35118 41.45646 41.48119 41.52995 41.54283 41.57151 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 O O N C C C C C C C C C H H H H H H H H H H H -0.279651 -0.298832 -0.485641 -0.211867 -0.228660 0.014710 0.292888 0.248538 -0.456909 0.227219 0.257997 -0.538888 -0.405967 -0.530264 -0.528369 0.329673 0.306669 0.236735 0.237710 0.262698 0.232490 0.236437 0.364351 0.248127 0.230815 0.237992 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 O O N C C C C C C C C C -0.279651 -0.298832 -0.121291 -0.211867 -0.228660 0.014710 0.292888 0.248538 -0.127236 0.227219 0.257997 -0.232220 0.068479 0.201361 0.188565 0.00000 -1.43328088e+00 1.11100451e+00 2.06907019e-01 1.93487674e+02 -6.80301835e+00 1.45587508e+02 7.20267977e-01 2.12565054e+00 6.72897818e+01 -8.9003 -3.5682 -0.0008 -0.0006 -0.0005 6.8473 42.8270 55.7686 62.0614 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 42.8251 55.7665 62.0506 108.2097 125.5411 140.5673 159.8327 170.0210 185.5829 210.7457 215.4341 245.9638 257.6319 273.1612 316.2948 345.0270 387.1265 403.9902 413.8189 488.1179 511.4324 591.0068 594.8171 649.2853 700.1610 709.2108 721.3966 746.4500 791.0988 899.1254 910.6182 932.8774 954.0285 984.0970 1002.1144 1031.6085 1109.4357 1114.6762 1116.9180 1134.0068 1153.0508 1164.5963 1186.1904 1205.6251 1206.8990 1232.8882 1262.0456 1337.9534 1368.3019 1391.8436 1399.1185 1424.3989 1433.9108 1444.2812 1457.9742 1461.1028 1474.9000 1483.0654 1486.2916 1548.9937 1616.7009 2966.5423 2976.2270 2986.1774 3013.5437 3072.1291 3087.0171 3127.9543 3134.3988 3188.2021 3193.2153 3598.8724 11.1886 4.3570 3.6919 2.7948 1.9046 1.6273 1.1120 3.5108 4.1298 4.8790 3.2921 2.6644 1.4096 4.8627 7.7546 7.0059 7.2372 7.2831 4.7068 4.3775 4.6674 7.1211 5.4436 5.4693 6.1241 8.4121 7.0530 4.2933 5.6608 7.1695 1.4051 1.4482 5.9959 8.6910 1.7326 5.1263 1.3713 1.2719 1.5815 1.8503 1.3494 2.1604 1.3918 1.1200 5.3162 1.2866 4.4328 7.2362 3.1943 5.6310 1.8327 1.1956 1.1342 1.3432 1.0615 1.0712 1.0663 3.1146 1.0524 8.8441 7.3594 1.0565 1.0305 1.0306 1.1041 1.1050 1.1040 1.1024 1.1039 1.0917 1.0914 1.0666 0.0121 0.0080 0.0084 0.0193 0.0177 0.0189 0.0167 0.0598 0.0838 0.1277 0.0900 0.0950 0.0551 0.2138 0.4571 0.4914 0.6390 0.7003 0.4749 0.6145 0.7193 1.4655 1.1348 1.3585 1.7688 2.4929 2.1626 1.4094 2.0873 3.4149 0.6865 0.7426 3.2153 4.9590 1.0252 3.2143 0.9944 0.9311 1.1624 1.4019 1.0570 1.7264 1.1538 0.9592 4.5624 1.1522 4.1599 7.6321 3.5237 6.4271 2.1137 1.4292 1.3740 1.6508 1.3295 1.3473 1.3667 4.0362 1.3697 12.5027 11.3332 5.4781 5.3782 5.4148 5.9076 6.1448 6.1986 6.3552 6.3897 6.5378 6.5567 8.1393 0.9696 0.4427 3.0351 8.8870 3.9517 3.1998 0.3605 3.3075 5.2036 8.0991 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