Gaussian 09 GINC-KIMIK2021 CBGUSER 000138049 EM64L-G09RevD.01 11-Jul-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 182.11189999999993 0 1 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27512.inp" -scrdir="/scratch/" chk=000138049.chk nprocshared=4 mem=7GB #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 000138049 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 16 16 16 14 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 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 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 (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 1 2 3 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 7 4 4 12 6 7 15 16 9 17 18 8 10 11 19 20 21 13 22 14 23 13 14 24 25 1.2288 1.2549 1.2549 1.4198 1.5287 1.5214 1.0959 1.0958 1.52 1.0965 1.0967 1.4927 1.376 1.3761 1.0947 1.0944 1.0947 1.3948 1.0838 1.395 1.0855 1.395 1.3949 1.0872 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 6 6 6 7 7 15 5 5 5 9 9 17 1 1 5 7 7 10 6 6 6 19 19 20 8 8 13 8 8 14 4 4 13 10 10 12 11 11 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 12 12 7 15 16 15 16 16 9 17 18 17 18 18 5 8 8 10 11 11 19 20 21 20 21 21 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 122.0086 118.9954 118.996 112.1962 108.7906 108.6536 108.6177 108.8129 109.7499 111.5087 109.9358 109.9827 109.3351 109.1481 106.8113 122.078 119.2246 118.6974 118.6095 118.6098 122.7807 110.9958 110.2639 111.0071 108.0824 108.3128 108.0725 118.6103 123.8974 117.4923 118.6104 122.5395 118.8501 119.9965 120.0051 119.9984 120.006 118.009 121.9851 119.9943 117.9868 122.019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2 2 3 3 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 1 1 5 5 7 7 11 11 7 7 10 10 8 8 22 22 8 8 23 23 4 4 14 14 4 4 13 13 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 13 14 13 14 9 17 18 9 17 18 9 17 18 1 8 1 8 1 8 19 20 21 19 20 21 19 20 21 10 11 10 11 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 0.0132 179.9941 179.9856 -0.0335 -178.6577 59.9096 -57.4294 -58.4564 -179.8891 62.7719 60.9887 -60.444 -177.783 0.5476 -179.4209 -119.7541 60.2773 120.8088 -59.1598 -60.1925 -179.9336 60.3305 61.5885 -58.1527 -177.8886 178.0946 58.3535 -61.3824 -179.9742 -0.0005 -0.0047 179.969 179.9778 -0.0756 0.0052 179.9518 -179.9685 0.0151 0.0041 179.9877 -0.0191 179.9875 -179.9691 0.0375 0.0004 179.9968 -179.9838 0.0126 -179.9954 -0.0024 0.0237 -179.9832 -179.9951 0.0087 -0.0142 179.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5065 LenP2D= 17235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.08D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00379 0.00482 0.00501 0.00632 0.00862 0.01430 0.01898 0.01954 0.02154 0.02156 0.02157 0.02210 0.02268 0.02292 0.02375 0.03621 0.03894 0.04834 0.05054 0.05557 0.05597 0.08267 0.09496 0.09655 0.12165 0.12947 0.13083 0.15941 0.16000 0.16000 0.16000 0.16051 0.16075 0.21548 0.21906 0.21957 0.22114 0.22526 0.24738 0.24999 0.25000 0.25031 0.25128 0.27538 0.29304 0.29943 0.30466 0.33431 0.34053 0.34065 0.34092 0.34158 0.34274 0.34303 0.34428 0.35140 0.35159 0.35342 0.36054 0.39633 0.42579 0.43985 0.45979 0.46499 0.49326 0.50389 0.71584 0.81454 0.90427 RFO step: Lambda=-1.05500345D-06. 1 2 3 0.00128170 0.00000117 0.00000000 0.00000283 0.00000269 0.00000269 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.38843 2.43974 2.43868 2.80923 2.91121 2.88888 2.09907 2.09880 2.91577 2.08937 2.08921 2.86057 2.68542 2.68643 2.09102 2.08749 2.09100 2.66022 2.06684 2.65561 2.06826 2.66694 2.67014 2.06525 2.06526 2.16706 2.05827 2.05786 1.98462 1.92117 1.92149 1.89450 1.89559 1.84064 1.95417 1.90519 1.90511 1.92506 1.92529 1.84573 2.12079 2.08792 2.07447 2.13814 2.06250 2.08255 1.94324 1.93698 1.94266 1.87882 1.88033 1.87890 2.10579 2.10168 2.07571 2.10871 2.06051 2.11396 2.07322 2.07672 2.13325 2.06894 2.12942 2.08483 2.06713 2.13024 2.08581 0.00091 -3.14066 3.14095 -0.00062 -3.13382 1.01274 -0.99695 -1.00397 -3.14060 1.13290 1.01787 -1.11876 -3.12844 0.00345 -3.13902 -2.14110 0.99962 2.14920 -0.99326 -1.04772 -3.14030 1.05060 1.07755 -1.01503 -3.10732 3.11013 1.01755 -1.07474 3.14098 -0.00037 0.00024 -3.14110 -3.14140 0.00012 -0.00006 3.14146 3.14140 -0.00013 0.00005 -3.14149 0.00003 -3.14158 -3.14148 0.00009 -0.00001 -3.14157 3.14152 -0.00004 -3.14157 0.00004 0.00000 -3.14157 3.14155 -0.00007 -0.00001 3.14155 0.00044 -0.00014 -0.00014 0.00046 0.00006 0.00004 0.00004 0.00007 0.00007 0.00004 0.00005 -0.00002 0.00011 0.00017 0.00006 0.00005 0.00006 0.00013 0.00004 0.00005 0.00003 0.00003 0.00008 0.00004 0.00004 0.00017 -0.00010 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00002 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00005 0.00005 -0.00003 -0.00005 0.00008 -0.00005 0.00004 0.00000 -0.00003 0.00004 -0.00002 -0.00007 -0.00008 0.00008 0.00008 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00014 0.00013 0.00012 0.00041 -0.00019 -0.00032 0.00008 0.00007 -0.00011 0.00001 0.00001 -0.00021 0.00012 0.00017 -0.00002 0.00000 -0.00001 -0.00019 -0.00001 -0.00019 0.00003 -0.00011 -0.00008 -0.00002 -0.00003 0.00005 -0.00004 -0.00006 0.00015 0.00013 0.00013 -0.00002 -0.00002 -0.00043 0.00009 -0.00010 -0.00012 0.00008 0.00008 -0.00004 -0.00026 -0.00004 0.00029 0.00031 -0.00017 -0.00014 -0.00010 0.00010 -0.00007 0.00003 0.00002 0.00002 0.00011 -0.00032 0.00020 0.00014 -0.00052 0.00038 -0.00023 -0.00018 0.00041 -0.00024 0.00048 -0.00024 -0.00028 0.00051 -0.00023 -0.00069 -0.00069 0.00070 0.00070 -0.00014 -0.00022 -0.00006 0.00005 -0.00004 0.00013 -0.00032 -0.00041 -0.00024 -0.00010 -0.00005 -0.00036 -0.00031 0.00016 0.00021 0.00005 0.00001 -0.00004 0.00004 0.00000 -0.00006 0.00008 0.00004 -0.00001 -0.00001 0.00000 -0.00005 -0.00004 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00044 -0.00033 -0.00033 0.00103 0.00022 0.00018 0.00009 0.00018 0.00021 0.00008 0.00013 -0.00013 0.00008 0.00025 0.00016 0.00010 0.00015 0.00036 0.00013 0.00016 0.00007 0.00008 0.00018 0.00010 0.00012 0.00059 -0.00033 -0.00027 0.00006 -0.00004 -0.00011 0.00031 0.00008 -0.00033 -0.00015 0.00016 0.00019 0.00005 -0.00003 -0.00023 0.00016 -0.00001 -0.00015 -0.00041 0.00020 0.00021 0.00016 -0.00017 0.00025 -0.00007 -0.00010 -0.00008 -0.00010 -0.00002 0.00012 -0.00015 -0.00012 0.00027 -0.00005 -0.00015 0.00020 -0.00012 0.00006 0.00007 -0.00004 0.00006 -0.00003 -0.00005 -0.00006 0.00012 0.00010 -0.00185 -0.00194 -0.00185 -0.00143 -0.00152 -0.00144 -0.00192 -0.00200 -0.00192 -0.00140 -0.00006 -0.00162 -0.00027 -0.00144 -0.00009 -0.00040 -0.00031 -0.00025 -0.00026 -0.00016 -0.00011 -0.00052 -0.00042 -0.00037 0.00096 0.00092 -0.00036 -0.00040 -0.00002 0.00001 0.00002 0.00005 0.00000 0.00002 -0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00003 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00001 0.00058 -0.00019 -0.00020 0.00144 0.00003 -0.00014 0.00017 0.00025 0.00010 0.00009 0.00014 -0.00034 0.00021 0.00042 0.00014 0.00010 0.00014 0.00017 0.00012 -0.00003 0.00010 -0.00003 0.00010 0.00008 0.00009 0.00066 -0.00035 -0.00030 0.00021 0.00009 0.00002 0.00029 0.00007 -0.00075 -0.00005 0.00006 0.00007 0.00013 0.00005 -0.00027 -0.00009 -0.00005 0.00014 -0.00010 0.00002 0.00007 0.00006 -0.00006 0.00018 -0.00004 -0.00008 -0.00006 0.00002 -0.00034 0.00032 -0.00001 -0.00064 0.00065 -0.00028 -0.00033 0.00061 -0.00037 0.00054 -0.00017 -0.00032 0.00058 -0.00026 -0.00073 -0.00075 0.00082 0.00080 -0.00199 -0.00216 -0.00191 -0.00139 -0.00156 -0.00131 -0.00224 -0.00241 -0.00216 -0.00150 -0.00011 -0.00198 -0.00059 -0.00128 0.00011 -0.00035 -0.00030 -0.00030 -0.00022 -0.00016 -0.00016 -0.00044 -0.00038 -0.00038 0.00095 0.00092 -0.00041 -0.00045 -0.00001 0.00002 0.00003 0.00006 0.00000 0.00001 -0.00004 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00003 -0.00001 0.00001 2.38901 2.43955 2.43848 2.81068 2.91124 2.88874 2.09924 2.09905 2.91587 2.08946 2.08935 2.86023 2.68563 2.68685 2.09116 2.08759 2.09114 2.66038 2.06696 2.65558 2.06836 2.66691 2.67024 2.06533 2.06535 2.16772 2.05792 2.05755 1.98484 1.92126 1.92151 1.89480 1.89565 1.83989 1.95412 1.90525 1.90518 1.92519 1.92534 1.84546 2.12070 2.08787 2.07461 2.13804 2.06253 2.08262 1.94330 1.93692 1.94284 1.87878 1.88025 1.87884 2.10581 2.10133 2.07604 2.10870 2.05988 2.11461 2.07294 2.07639 2.13386 2.06857 2.12995 2.08466 2.06681 2.13082 2.08555 0.00018 -3.14141 -3.14142 0.00017 -3.13580 1.01058 -0.99886 -1.00535 3.14103 1.13159 1.01564 -1.12117 -3.13060 0.00195 -3.13913 -2.14308 0.99903 2.14792 -0.99315 -1.04807 -3.14059 1.05030 1.07733 -1.01519 -3.10748 3.10969 1.01717 -1.07512 -3.14126 0.00055 -0.00017 -3.14155 -3.14141 0.00014 -0.00003 3.14151 3.14139 -0.00012 0.00001 -3.14151 0.00003 -3.14157 -3.14152 0.00007 0.00002 -3.14156 3.14153 -0.00004 -3.14159 0.00001 0.00000 -3.14159 3.14157 -0.00005 -0.00002 3.14155 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000464 0.000073 0.004858 0.001282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.062478e-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 1 2 3 4 5 5 5 5 6 6 6 7 8 8 9 9 9 10 10 11 11 12 12 13 14 7 4 4 12 6 7 15 16 9 17 18 8 10 11 19 20 21 13 22 14 23 13 14 24 25 1.2639 1.2911 1.2905 1.4866 1.5405 1.5287 1.1108 1.1106 1.543 1.1056 1.1056 1.5137 1.4211 1.4216 1.1065 1.1047 1.1065 1.4077 1.0937 1.4053 1.0945 1.4113 1.413 1.0929 1.0929 -DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 2 2 3 6 6 6 7 7 15 5 5 5 9 9 17 1 1 5 7 7 10 6 6 6 19 19 20 8 8 13 8 8 14 4 4 13 10 10 12 11 11 12 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 3 12 12 7 15 16 15 16 16 9 17 18 17 18 18 5 8 8 10 11 11 19 20 21 20 21 21 13 22 22 14 23 23 13 14 14 12 24 24 12 25 25 124.1631 117.9302 117.9066 113.7106 110.0752 110.093 108.5469 108.6092 105.4608 111.9657 109.1593 109.1549 110.2979 110.3111 105.7525 121.5124 119.6289 118.8586 122.5063 118.1727 119.3211 111.3393 110.981 111.3062 107.6486 107.735 107.6531 120.6532 120.4172 118.9296 120.8203 118.0587 121.121 118.7869 118.9871 122.226 118.5414 122.0068 119.4519 118.4381 122.0538 119.5081 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2 2 3 3 7 7 7 15 15 15 16 16 16 6 6 15 15 16 16 5 5 5 17 17 17 18 18 18 1 1 5 5 7 7 11 11 7 7 10 10 8 8 22 22 8 8 23 23 4 4 14 14 4 4 13 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 13 14 13 14 9 17 18 9 17 18 9 17 18 1 8 1 8 1 8 19 20 21 19 20 21 19 20 21 10 11 10 11 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 0.0521 -179.9465 -180.0371 -0.0357 -179.5545 58.0255 -57.1208 -57.523 180.057 64.9107 58.3198 -64.1002 -179.2465 0.1975 -179.8525 -122.6761 57.274 123.1402 -56.9098 -60.0301 -179.9258 60.1948 61.7388 -58.1569 -178.0363 178.1973 58.3016 -61.5778 -180.0353 -0.021 0.0137 -179.972 -179.9889 0.0066 -0.0033 179.9922 179.9888 -0.0077 0.0026 -179.9939 0.0019 -179.9991 -179.9936 0.0054 -0.0007 -179.9987 179.9957 -0.0023 -179.9984 0.0025 0.0001 -179.9989 179.9978 -0.0042 -0.0008 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.206417 0.000000 6.872266 2.195186 0.000000 6.354906 1.254893 1.254878 0.000000 2.410453 7.006385 7.412987 6.532015 0.000000 2.776842 8.521475 8.815888 7.997886 1.528733 0.000000 1.228845 6.367236 6.367509 5.663761 1.521357 2.531559 0.000000 2.351463 4.903647 4.903882 4.171053 2.592998 3.918197 1.492708 0.000000 4.285921 9.341589 9.912599 8.982898 2.520198 1.520015 3.879009 5.110972 0.000000 3.573674 4.121757 4.721660 3.714043 2.884878 4.401211 2.467476 1.375965 5.276419 0.000000 2.754966 4.721642 4.122089 3.714153 3.843413 4.998397 2.467624 1.376136 6.319498 2.416076 0.000000 4.961234 2.306040 2.306036 1.419780 5.150407 6.596420 4.243980 2.751273 7.629677 2.416077 2.416044 0.000000 4.732035 2.727736 3.569973 2.437650 4.278746 5.795918 3.746436 2.382572 6.637361 1.394773 2.789742 1.394988 0.000000 4.148813 3.569987 2.727882 2.437695 4.975839 6.261675 3.746752 2.382890 7.493530 2.789926 1.394970 1.394918 2.416110 0.000000 3.099332 6.825184 7.408175 6.459313 1.095911 2.148801 2.140119 2.853480 2.736798 2.833452 4.142078 5.136822 4.150075 5.133593 0.000000 3.107035 6.811653 7.398710 6.448111 1.095766 2.146926 2.142524 2.848445 2.755034 2.820636 4.139497 5.126551 4.136726 5.127722 1.792569 0.000000 2.734998 8.886430 9.036027 8.290801 2.163901 1.096511 2.779932 4.193104 2.148594 4.830627 5.126612 6.886115 6.197339 6.430904 3.060337 2.482140 0.000000 2.695372 8.895340 9.033755 8.293336 2.164639 1.096700 2.761355 4.185165 2.146343 4.836979 5.110949 6.886502 6.205170 6.421260 2.500415 3.059270 1.760877 0.000000 4.755803 9.228142 9.941175 8.958346 2.781513 2.168255 4.202984 5.285373 1.094737 5.275009 6.547179 7.651058 6.579244 7.637332 3.100522 2.565085 2.507158 3.065362 0.000000 4.861896 10.396039 10.882347 9.993111 3.470866 2.158832 4.683275 6.020443 1.094434 6.304716 7.150707 8.619892 7.680388 8.388976 3.739784 3.751596 2.474014 2.472535 1.772001 0.000000 4.731335 9.237456 9.938835 8.960859 2.782755 2.168360 4.189929 5.278688 1.094690 5.281537 6.533890 7.651444 6.587369 7.628486 2.546327 3.132328 3.066923 2.503251 1.774790 1.771852 0.000000 3.946800 4.743221 5.659037 4.561313 2.523860 4.028765 2.726315 2.175164 4.626761 1.083814 3.414362 3.380629 2.125021 3.872991 2.300400 2.283764 4.577410 4.592030 4.526805 5.702122 4.543235 0.000000 2.478636 5.672145 4.764160 4.577111 4.214924 5.104664 2.703827 2.163088 6.543116 3.407309 1.085478 3.391830 3.875064 2.141373 4.637018 4.638367 5.097758 5.072144 6.868996 7.252076 6.848358 4.328302 0.000000 5.673220 2.459839 3.945710 2.698253 4.859397 6.386062 4.599753 3.357743 7.028350 2.133430 3.876443 2.175914 1.087171 3.414294 4.601654 4.585950 6.853231 6.867640 6.869092 8.106897 6.884852 2.405641 4.961876 0.000000 4.783879 3.946344 2.460722 2.698901 5.931792 7.131134 4.599769 3.357821 8.432172 3.876530 2.133296 2.176132 3.414441 1.087088 6.128335 6.123909 7.228583 7.214828 8.612294 9.281524 8.599673 4.959856 2.428888 4.335918 0.000000 2.1678739 0.2738458 0.2442558 -9.98669 -9.94828 -9.94676 -9.94554 -9.94390 -9.93912 -9.91661 -9.89812 -9.88727 -1.15357 -0.99043 -0.98267 -0.84704 -0.78060 -0.74040 -0.72596 -0.68662 -0.64902 -0.59484 -0.57344 -0.55093 -0.52115 -0.49982 -0.49769 -0.47475 -0.45601 -0.44801 -0.43569 -0.43499 -0.41762 -0.39615 -0.39525 -0.37951 -0.36715 -0.36303 -0.34489 -0.33997 -0.32011 -0.30619 -0.29924 -0.27985 -0.27641 -0.26949 -0.26869 -0.24243 -0.22109 -0.14852 -0.09438 -0.07638 -0.01453 0.05652 0.06865 0.08890 0.09510 0.10196 0.11545 0.12678 0.13233 0.14632 0.14897 0.15201 0.16106 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H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 H 1S|2S|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 1.13248 0.85918 0.97526 0.85403 1.33323 1.11606 0.94030 0.41471 0.21816 0.33836 1.13268 0.85888 0.98610 0.92105 1.33086 0.94997 1.03849 0.41699 0.20094 0.36014 1.13268 0.85888 0.98635 0.92184 1.19211 1.08904 1.03729 0.34005 0.27686 0.35925 1.15952 0.83050 0.89808 0.58215 1.02746 0.96385 0.98174 0.16770 0.04906 0.30579 1.17421 0.81411 0.72601 0.63688 0.88760 0.89593 0.92277 0.09120 0.15384 0.19848 1.17423 0.81425 0.72367 0.60150 0.84406 0.89735 0.93958 0.06085 0.08873 0.22992 1.17458 0.81368 0.79372 0.33125 0.93481 0.88660 0.66210 0.04610 0.07136 0.17150 1.17432 0.81371 0.76306 0.42315 0.92924 0.94522 0.76617 -0.07379 -0.29861 0.21765 1.17421 0.81433 0.72553 0.67357 0.91099 0.89216 0.92257 0.19724 0.16549 0.21276 1.17431 0.81392 0.75187 0.56886 0.94210 0.95355 0.75267 0.03392 0.09710 0.23083 1.17433 0.81396 0.75412 0.55426 0.92802 0.97398 0.73732 0.04867 0.15965 0.20271 1.17429 0.81393 0.77248 0.30160 0.80771 0.96790 0.84614 -0.06023 -0.22740 0.21490 1.17434 0.81395 0.75328 0.56323 0.93335 0.96051 0.73766 0.10418 0.15815 0.20808 1.17435 0.81397 0.75468 0.56815 0.95478 0.93934 0.73551 0.11797 0.11020 0.21091 0.51254 0.25338 0.51276 0.25310 0.51646 0.26058 0.51616 0.25945 0.51566 0.27724 0.51521 0.25474 0.51560 0.27704 0.51991 0.20905 0.51121 0.19370 0.51076 0.19807 0.51031 0.19507 -4.0817 1.7102 0.0023 4.4255 -104.7853 -82.6816 -80.7421 -10.8348 -0.0215 0.0120 -15.3823 6.7214 8.6609 -10.8348 -0.0215 0.0120 -94.9071 -10.2118 0.0240 22.9311 -2.2133 0.0755 14.7497 -2.7084 0.0324 -0.0421 -5249.2559 -641.9573 -98.6520 -11.4908 -0.8311 7.2122 0.4374 -0.1413 -0.0730 -992.9617 -770.9798 -127.1184 0.1461 -0.2443 20.0267 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11189999999993 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.366906 0.000000 6.994161 2.281097 0.000000 6.496505 1.291057 1.290494 0.000000 2.440143 7.198008 7.586313 6.711761 0.000000 2.828506 8.725559 8.999301 8.190247 1.540546 0.000000 1.263904 6.520299 6.501953 5.806121 1.528731 2.569890 0.000000 2.404289 5.027782 5.029394 4.293177 2.619591 3.971742 1.513746 0.000000 4.360436 9.563334 10.121858 9.195843 2.555826 1.542960 3.934277 5.174745 0.000000 3.701306 4.179602 4.803928 3.779916 3.018525 4.549585 2.573489 1.421063 5.429950 0.000000 2.814022 4.802886 4.181351 3.779717 3.906578 5.087928 2.518801 1.421598 6.424664 2.453352 0.000000 5.041397 2.382163 2.381400 1.486582 5.259062 6.719111 4.319613 2.806596 7.771156 2.423197 2.421261 0.000000 4.862009 2.772586 3.650406 2.494442 4.426154 5.956765 3.860573 2.457834 6.809743 1.407726 2.835081 1.411286 0.000000 4.219275 3.654438 2.776965 2.498459 5.077264 6.379190 3.823119 2.458224 7.631255 2.837675 1.405289 1.412978 2.472853 0.000000 3.156019 6.984120 7.565414 6.613766 1.110781 2.186749 2.156644 2.860603 2.788850 2.920853 4.195822 5.221447 4.259135 5.222683 0.000000 3.159077 6.979870 7.562878 6.610651 1.110639 2.186871 2.157349 2.858942 2.795370 2.916515 4.195342 5.218567 4.254932 5.221317 1.767795 0.000000 2.752080 9.081922 9.199378 8.469152 2.171120 1.105646 2.800489 4.236861 2.187872 4.974259 5.198151 6.995386 6.351907 6.528586 3.094883 2.539318 0.000000 2.737266 9.083414 9.196632 8.468150 2.171003 1.105564 2.793423 4.233132 2.187979 4.975448 5.191378 6.993797 6.353235 6.523528 2.544494 3.094774 1.763073 0.000000 4.831424 9.455548 10.158294 9.176956 2.827024 2.201743 4.259146 5.348246 1.106522 5.426526 6.651234 7.797340 6.753778 7.778294 3.150511 2.611388 2.559392 3.114387 0.000000 4.952800 10.630132 11.102761 10.218750 3.517968 2.195803 4.756805 6.103426 1.104651 6.474451 7.275214 8.774950 7.866809 8.541475 3.806231 3.810409 2.530303 2.531370 1.784883 0.000000 4.822701 9.458754 10.157057 9.177502 2.827813 2.201317 4.254913 5.346206 1.106511 5.429183 6.646564 7.797262 6.756707 7.774941 2.605220 3.162278 3.114007 2.558016 1.787369 1.784925 0.000000 4.059579 4.826321 5.766974 4.652508 2.651777 4.166614 2.808145 2.188486 4.771923 1.093726 3.449361 3.412441 2.160442 3.931376 2.375119 2.368945 4.714899 4.719310 4.673088 5.860174 4.679493 0.000000 2.445225 5.785633 4.861998 4.676756 4.197587 5.111461 2.676598 2.163920 6.569604 3.433720 1.094478 3.426343 3.929153 2.182338 4.628719 4.629643 5.081821 5.071595 6.895838 7.298019 6.888497 4.340039 0.000000 5.845354 2.423293 3.968717 2.687563 5.082638 6.621545 4.762141 3.459975 7.286847 2.192471 3.927517 2.168608 1.092882 3.451225 4.787801 4.782780 7.081120 7.084647 7.135222 8.376393 7.140705 2.516233 5.021774 0.000000 4.892505 3.975870 2.431866 2.694422 6.056043 7.278363 4.708712 3.460350 8.595715 3.930138 2.190757 2.170743 3.451363 1.092889 6.239626 6.238806 7.357140 7.350651 8.775029 9.463674 8.770321 5.023741 2.551002 4.333873 0.000000 2.1053777 0.2618826 0.2339360 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= 158 158 158 158 158 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 5671 NPrTT= 29247 LenC2= 5028 LenP2D= 17035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.94D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.741788162248 -666.764226404854 -0.022438242606 -664.485626061227 2.278600343627 -666.966618841827 -2.480992780600 -667.066717991031 -0.100099149204 -666.949403251840 0.117314739191 -667.129454256011 -0.180051004170 -667.145313868773 -0.015859612763 -667.149823731154 -0.004509862380 -667.151481514791 -0.001657783637 -667.151498859729 -0.000017344938 -667.151501511161 -0.000002651432 -667.151296403786 0.000205107375 -667.151279924243 0.000016479543 -667.151298618326 -0.000018694082 -667.151299531240 -0.000000912914 -667.151299543201 -0.000000011961 -667.151299560383 -0.000000017182 -667.151299575219 -0.000000014836 -667.151299575586 -0.000000000367 -667.151299575665 -0.000000000079 -667.151299575665 0.000000000000 -667.151299576 22 6.651111672303e+02 -3.216790713688e+03 1.055045792540e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.60586931e+00 6.72827021e-01 9.05902417e-04 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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020453040 -0.046913067 -0.000112139 0.009646529 0.050418282 0.000046337 0.025797914 -0.043911644 -0.000073068 0.006235870 0.001023898 0.000061514 -0.006938879 -0.012061969 0.000220140 -0.000409440 -0.001673672 -0.000604763 0.008664113 0.031244278 0.000312073 -0.045373029 -0.000700989 -0.000013478 -0.003453694 0.001933783 0.000313592 0.021941918 0.022356229 -0.000053837 0.025263659 -0.016274141 -0.000017306 -0.026635761 -0.003690043 -0.000046717 -0.001083962 0.021687670 0.000047400 0.003385471 -0.021361315 -0.000025733 0.003450391 0.008129814 -0.003620049 0.003700442 0.008163699 0.003389746 0.000389558 -0.005175620 0.003631976 0.000615492 -0.005378319 -0.003178949 -0.000015175 0.005646376 0.005379716 -0.007024844 -0.000064240 0.000044855 0.000078119 0.005213361 -0.005709141 -0.006107766 0.001276763 0.000017097 -0.007265148 -0.002488434 -0.000011291 0.007837607 0.001780398 -0.000000898 0.007753656 0.000818903 0.000002923 0.050418282 0.014335861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -667.167823684230 -667.168865438711 -0.001041754481 -667.168679985242 0.000185453468 -667.168910422268 -0.000230437026 -667.168912653375 -0.000002231106 -667.168917144578 -0.000004491204 -667.168919555689 -0.000002411110 -667.168742808002 0.000176747687 -667.168742971699 -0.000000163698 -667.168742944632 0.000000027067 -667.168742978730 -0.000000034098 -667.168742979820 -0.000000001090 -667.168742980103 -0.000000000283 -667.168742980272 -0.000000000170 -667.168742980311 -0.000000000039 -667.168742980314 -0.000000000003 -667.168742980 16 6.640467348056e+02 -3.182949807027e+03 1.038840490854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430774. IVT= 99276 IEndB= 99276 NGot= 939524096 MDV= 852258615 LenX= 852258615 LenY= 852231930 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= 13203 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 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 -18.811896 -18.811722 -18.776606 -14.222241 -10.011380 -9.992804 -9.956553 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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 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 H 1S|2S|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 1.13255 0.85913 0.97830 0.86759 1.32590 1.09349 0.94140 0.42542 0.22960 0.34860 1.13277 0.85881 0.99221 0.93058 1.32671 0.92150 1.03590 0.42575 0.20842 0.36871 1.13277 0.85881 0.99247 0.93125 1.20258 1.04657 1.03429 0.35770 0.27477 0.36743 1.15967 0.83046 0.89542 0.64532 1.00427 0.94312 0.96010 0.17443 0.04650 0.31249 1.17425 0.81414 0.72454 0.65091 0.88140 0.88750 0.91462 0.08960 0.15451 0.19985 1.17427 0.81428 0.72297 0.61681 0.83371 0.89074 0.93590 0.05984 0.09373 0.21921 1.17466 0.81372 0.79179 0.36913 0.92173 0.87420 0.65343 0.03771 0.06349 0.17991 1.17441 0.81381 0.75767 0.48894 0.90928 0.92139 0.75704 -0.07950 -0.28171 0.22757 1.17425 0.81437 0.72380 0.68891 0.90313 0.88320 0.91617 0.19806 0.16945 0.21543 1.17438 0.81397 0.75182 0.58893 0.93087 0.93701 0.74397 0.04918 0.09384 0.23642 1.17440 0.81399 0.75502 0.57341 0.91859 0.96201 0.72476 0.04028 0.15414 0.20971 1.17443 0.81396 0.77176 0.36730 0.77534 0.95832 0.82914 -0.07045 -0.22654 0.22265 1.17437 0.81400 0.75372 0.56995 0.92349 0.95209 0.74066 0.09277 0.13863 0.21325 1.17438 0.81401 0.75428 0.57836 0.94714 0.92982 0.73812 0.11225 0.09947 0.21486 0.50654 0.26005 0.50667 0.25983 0.51208 0.26684 0.51201 0.26628 0.51082 0.28246 0.51086 0.26135 0.51081 0.28240 0.51599 0.22513 0.50723 0.20272 0.50602 0.20484 0.50588 0.20299 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.201986 -0.201367 -0.198635 0.028218 -0.491322 -0.361465 0.120236 0.311079 -0.686760 -0.320393 -0.326305 0.384088 -0.372930 -0.362680 0.233410 0.233505 0.221086 0.221711 0.206721 0.227789 0.206792 0.258888 0.290051 0.289137 0.291132 0.00000 -1.58242281e+00 7.66404909e-01 -1.74799842e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0221 1.9480 -0.0044 4.4690 -104.0060 -82.9367 -81.6678 -10.8565 0.0306 0.0117 -14.4692 6.6002 7.8690 -10.8565 0.0306 0.0117 -105.6097 -6.6964 -0.0558 21.8524 0.9805 0.0330 13.4764 -2.4452 -0.0110 -0.0498 -5464.4500 -661.4332 -100.6005 -21.1034 0.6277 7.6655 1.0589 0.4685 0.9075 -1027.0234 -811.0873 -130.6026 0.7436 0.2865 20.0682 0 -667.168743 3.717E-9 1.416E-4 -10.7574729,4.9070602,5.8504127,-8.071548,0.0227866,0.0087107 C01 [X(C10H11N1O3)] -1.5824228 0.7664049 -0.001748 @ -0.000133387 -0.000415668 0.000021105 -0.000148656 -0.000098036 -0.000070189 -0.000166257 0.000043472 -0.000070238 0.000775665 0.000103228 0.000198232 0.000014567 -0.000076220 -0.000031136 -0.000001011 -0.000007892 0.000022534 0.000159775 0.000399926 -0.000015178 -0.000179904 -0.000008869 0.000002101 0.000031613 -0.000000337 -0.000002706 -0.000043363 0.000037971 0.000004211 0.000133065 -0.000110358 0.000005053 -0.000511488 -0.000031155 -0.000048192 0.000122742 0.000078236 -0.000010259 0.000021024 -0.000077621 -0.000008185 0.000011201 0.000062033 -0.000006695 0.000013674 0.000079697 0.000025408 -0.000008593 -0.000044260 0.000010987 -0.000023232 -0.000037123 -0.000029893 -0.000000803 0.000047625 0.000041968 -0.000046151 -0.000012813 -0.000003114 -0.000003546 0.000051368 -0.000040203 -0.000042549 0.000019918 0.000000985 -0.000058431 -0.000011927 0.000002092 0.000036039 0.000027033 -0.000000472 0.000048006 -0.000018225 0.000001785 182.11189999999993 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000138049 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H11NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9709.inp" -scrdir="/scratch/" chk=000138049-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 000138049 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 16 16 16 14 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 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 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 (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| 0.000771 0.000143 0.018294 0.006082 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.637784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.8938001038 162 380 162 51 51 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 25 25 25 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 0 182.11189999999993 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.366906 0.000000 6.994162 2.281097 0.000000 6.496505 1.291057 1.290494 0.000000 2.440143 7.198009 7.586314 6.711762 0.000000 2.828506 8.725559 8.999302 8.190248 1.540545 0.000000 1.263904 6.520299 6.501954 5.806121 1.528731 2.569891 0.000000 2.404289 5.027783 5.029395 4.293177 2.619591 3.971742 1.513745 0.000000 4.360436 9.563335 10.121859 9.195844 2.555826 1.542960 3.934277 5.174745 0.000000 3.701306 4.179603 4.803928 3.779916 3.018525 4.549585 2.573488 1.421063 5.429950 0.000000 2.814022 4.802886 4.181351 3.779717 3.906579 5.087928 2.518801 1.421598 6.424665 2.453352 0.000000 5.041397 2.382163 2.381401 1.486583 5.259062 6.719110 4.319613 2.806596 7.771156 2.423197 2.421261 0.000000 4.862010 2.772586 3.650406 2.494442 4.426155 5.956765 3.860572 2.457835 6.809744 1.407726 2.835081 1.411285 0.000000 4.219275 3.654438 2.776965 2.498459 5.077265 6.379191 3.823120 2.458224 7.631256 2.837675 1.405289 1.412978 2.472853 0.000000 3.156019 6.984120 7.565415 6.613766 1.110781 2.186749 2.156643 2.860603 2.788850 2.920852 4.195823 5.221447 4.259135 5.222683 0.000000 3.159077 6.979870 7.562879 6.610651 1.110639 2.186871 2.157349 2.858942 2.795370 2.916515 4.195342 5.218567 4.254933 5.221317 1.767795 0.000000 2.752080 9.081922 9.199378 8.469152 2.171120 1.105646 2.800489 4.236861 2.187872 4.974259 5.198151 6.995385 6.351907 6.528587 3.094883 2.539318 0.000000 2.737266 9.083414 9.196633 8.468150 2.171003 1.105564 2.793423 4.233132 2.187979 4.975448 5.191379 6.993797 6.353236 6.523529 2.544494 3.094774 1.763072 0.000000 4.831424 9.455548 10.158294 9.176956 2.827023 2.201742 4.259146 5.348246 1.106522 5.426526 6.651235 7.797339 6.753778 7.778295 3.150511 2.611388 2.559392 3.114387 0.000000 4.952800 10.630132 11.102762 10.218751 3.517968 2.195803 4.756806 6.103426 1.104652 6.474451 7.275215 8.774950 7.866810 8.541476 3.806231 3.810410 2.530303 2.531370 1.784884 0.000000 4.822701 9.458754 10.157057 9.177502 2.827812 2.201317 4.254912 5.346206 1.106511 5.429183 6.646564 7.797262 6.756708 7.774941 2.605220 3.162278 3.114007 2.558016 1.787368 1.784926 0.000000 4.059580 4.826322 5.766975 4.652509 2.651778 4.166614 2.808145 2.188487 4.771924 1.093726 3.449362 3.412441 2.160443 3.931377 2.375119 2.368945 4.714899 4.719310 4.673088 5.860175 4.679492 0.000000 2.445225 5.785632 4.861998 4.676755 4.197588 5.111462 2.676598 2.163919 6.569604 3.433720 1.094477 3.426342 3.929153 2.182338 4.628719 4.629643 5.081821 5.071596 6.895838 7.298019 6.888497 4.340039 0.000000 5.845355 2.423294 3.968718 2.687564 5.082638 6.621545 4.762140 3.459976 7.286848 2.192472 3.927517 2.168608 1.092882 3.451225 4.787800 4.782780 7.081120 7.084647 7.135222 8.376393 7.140705 2.516233 5.021774 0.000000 4.892505 3.975870 2.431866 2.694421 6.056043 7.278363 4.708712 3.460350 8.595715 3.930138 2.190757 2.170743 3.451363 1.092889 6.239626 6.238806 7.357140 7.350651 8.775029 9.463674 8.770321 5.023741 2.551001 4.333873 0.000000 C10H11NO3 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 0 182.11189999999993 AuxInfo=1/0/N:9,6,5,10,11,13,14,8,12,7,4,1,2,3/E:(4,5)(6,7)(13,14)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.1,13.1,14.1/rA:25O1O1O1NCCC3C3CC3C3C3C3C3HHHHHHHHHHH/rB:;;s2s3;;s5;s1s5;s7;s6;s8;s8;s4;s10s12;s11s12;s5;s5;s6;s6;s9;s9;s9;s10;s11;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.1053778 0.2618825 0.2339360 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= 5671 NPrTT= 29247 LenC2= 5028 LenP2D= 17035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 5.94D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 157 157 157 157 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.750152232096 -666.769304518377 -0.019152286281 -664.492859675398 2.276444842978 -666.953143194284 -2.460283518885 -667.082816750896 -0.129673556612 -666.892102078108 0.190714672788 -667.123581259924 -0.231479181817 -667.145413806438 -0.021832546514 -667.166608274104 -0.021194467666 -667.168876713624 -0.002268439520 -667.168932484176 -0.000055770552 -667.168939758652 -0.000007274477 -667.168941362966 -0.000001604314 -667.168731663968 0.000209698998 -667.168683406041 0.000048257927 -667.168735353335 -0.000051947294 -667.168738303648 -0.000002950313 -667.168738762052 -0.000000458404 -667.168738844671 -0.000000082618 -667.168738859729 -0.000000015059 -667.168738860349 -0.000000000620 -667.168738860464 -0.000000000115 -667.168738860470 -0.000000000006 -667.168738860 23 6.640467072799e+02 -3.182949637230e+03 1.038840390985e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431042. IVT= 99544 IEndB= 99544 NGot= 402653184 MDV= 315387435 LenX= 315387435 LenY= 315360750 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= 13203 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89339008. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.26D-15 1.28D-09 XBig12= 4.78D+02 1.53D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.26D-15 1.28D-09 XBig12= 5.25D+02 4.95D+00. 75 vectors produced by pass 2 Test12= 7.26D-15 1.28D-09 XBig12= 1.22D+00 1.71D-01. 75 vectors produced by pass 3 Test12= 7.26D-15 1.28D-09 XBig12= 1.18D-03 5.95D-03. 55 vectors produced by pass 4 Test12= 7.26D-15 1.28D-09 XBig12= 1.25D-07 3.80D-05. 11 vectors produced by pass 5 Test12= 7.26D-15 1.28D-09 XBig12= 1.21D-11 7.01D-07. 2 vectors produced by pass 6 Test12= 7.26D-15 1.28D-09 XBig12= 5.10D-15 1.54D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 368 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.572 -5.260 130.697 0.019 0.035 62.607 347.585 -21.529 347.314 0.059 0.194 98.754 (Enter /mnt/data/applications/G09/g09/l716.exe) PT922.400S 2017-07-11T18:17:20.000+02:00 -18.81190 -18.81172 -18.77661 -14.22224 -10.01138 -9.99281 -9.95655 -9.95382 -9.95278 -9.95171 -9.94545 -9.92361 -9.90453 -9.89352 -1.12109 -0.97211 -0.96589 -0.83270 -0.76231 -0.73347 -0.72117 -0.67736 -0.64459 -0.59204 -0.57332 -0.54755 -0.51997 -0.50008 -0.47989 -0.46831 -0.45354 -0.43912 -0.43563 -0.43373 -0.41712 -0.39544 -0.38716 -0.38315 -0.36331 -0.36156 -0.34106 -0.33309 -0.32135 -0.30852 -0.29857 -0.28100 -0.27222 -0.26863 -0.26751 -0.24935 -0.22418 -0.15529 -0.10589 -0.07901 -0.02689 0.04224 0.06861 0.07500 0.07967 0.09184 0.10344 0.12454 0.12931 0.13261 0.14136 0.14215 0.15082 0.15711 0.16531 0.16706 0.18186 0.18488 0.20533 0.20986 0.21748 0.22662 0.23899 0.24021 0.25112 0.26440 0.27470 0.28816 0.29525 0.29611 0.29744 0.30770 0.31290 0.32023 0.32505 0.34042 0.34114 0.34797 0.36303 0.36784 0.38257 0.38750 0.41764 0.41921 0.43085 0.45006 0.45647 0.46622 0.46757 0.48759 0.51130 0.52618 0.53267 0.55073 0.57583 0.58533 0.60680 0.62078 0.63936 0.66504 0.68279 0.69980 0.71986 0.72002 0.77099 0.77658 0.81568 0.84456 0.85962 0.87758 0.89009 0.91118 0.92859 0.95289 0.96298 1.00972 1.01782 1.02785 1.05708 1.07679 1.09182 1.10486 1.12019 1.14347 1.16554 1.22785 1.27926 1.33224 1.35821 1.41055 1.45185 1.53181 1.64521 1.73225 22.26218 22.47345 22.52966 22.53508 22.56150 22.61541 22.64975 22.65884 22.68738 22.74049 31.32971 41.43716 41.52012 41.54249 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 O O O N C C C C C C C C C C H H H H H H H H H H H -0.201981 -0.201363 -0.198633 0.028219 -0.491326 -0.361452 0.120214 0.311102 -0.686775 -0.320391 -0.326306 0.384091 -0.372950 -0.362687 0.233410 0.233505 0.221086 0.221711 0.206725 0.227791 0.206795 0.258884 0.290050 0.289141 0.291140 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 O O O N C C C C C C C C C C -0.201981 -0.201363 -0.198633 0.028219 -0.024411 0.081345 0.120214 0.311102 -0.045465 -0.061507 -0.036256 0.384091 -0.083809 -0.071547 0.00000 -1.59446999e+00 -7.41095197e-01 -3.98569029e-04 1.99572198e+02 -5.25998817e+00 1.30696903e+02 1.88945354e-02 3.48608553e-02 6.26069001e+01 -22.6976 -9.5904 -4.6850 -0.0008 -0.0005 0.0002 26.2374 46.1943 60.8833 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4627 45.1620 60.8640 75.2958 83.8610 103.1155 188.7194 228.3725 238.1015 244.2267 277.6522 341.8693 406.2572 428.8893 436.4552 489.3134 519.5107 560.1466 622.9279 667.0676 670.8351 725.1642 752.0079 760.0982 803.9639 844.1182 866.4490 892.4556 895.7527 993.1043 996.6536 1008.6284 1015.7565 1053.8328 1084.7587 1091.7510 1110.4563 1118.0655 1181.3076 1203.5605 1217.2733 1220.6724 1285.5032 1292.3556 1299.4721 1353.4307 1366.3887 1388.7432 1403.5286 1411.3362 1431.5021 1469.0106 1474.3499 1478.8351 1482.7859 1578.9276 1600.6934 1614.9808 2955.9001 2973.4468 3001.3577 3007.0606 3048.6686 3078.0405 3078.7111 3161.4707 3162.1126 3185.2224 3187.8294 4.3325 1.8527 6.5478 7.0786 4.3781 2.7445 6.0517 1.0948 5.9093 5.6520 5.9836 4.2784 2.8614 5.1559 3.6717 8.9725 5.8879 2.3809 7.1216 4.3665 8.0096 1.6676 1.9781 7.1136 6.9690 1.3786 1.3027 2.0756 1.5397 1.3627 3.5198 2.4482 1.3510 2.6369 1.5757 3.2847 1.3335 2.3385 1.3119 2.6030 1.3497 5.4861 1.0876 1.6262 1.3677 1.7961 6.6825 1.2151 10.8213 3.8619 1.1054 1.0629 2.2773 1.0428 1.0725 8.2630 6.8775 7.7652 1.0599 1.0362 1.0969 1.0611 1.1003 1.1023 1.0987 1.0894 1.0897 1.0952 1.0965 0.0015 0.0022 0.0143 0.0236 0.0181 0.0172 0.1270 0.0336 0.1974 0.1986 0.2718 0.2946 0.2782 0.5588 0.4121 1.2657 0.9363 0.4401 1.6282 1.1448 2.1237 0.5167 0.6591 2.4215 2.6540 0.5788 0.5762 0.9740 0.7279 0.7919 2.0599 1.4674 0.8213 1.7254 1.0924 2.3067 0.9688 1.7223 1.0786 2.2216 1.1784 4.8163 1.0589 1.6002 1.3608 1.9384 7.3508 1.3807 12.5596 4.5322 1.3346 1.3514 2.9166 1.3437 1.3894 12.1371 10.3825 11.9326 5.4563 5.3976 5.8218 5.6532 6.0251 6.1530 6.1357 6.4151 6.4197 6.5466 6.5653 0.0119 0.1820 1.8040 6.3762 0.5214 0.0694 6.5408 0.0313 1.2497 3.5688 3.1004 2.4458 0.0135 0.1907 2.1474 7.3107 3.2844 3.6662 0.3184 22.0320 1.1660 26.7583 2.6206 39.3926 9.8024 21.6519 8.7439 34.7517 28.4543 2.0098 31.1194 1.5406 0.0023 0.1242 0.0162 11.3735 16.2797 3.8104 15.3008 277.8080 0.6646 154.0868 0.7272 61.0491 17.6150 44.0343 71.5819 8.9540 1.4495 77.8882 19.7368 6.4687 1.6439 13.5530 14.0934 64.3110 6.3803 34.5760 30.0761 34.1825 7.2185 16.0831 0.8911 72.7817 47.5722 6.4969 1.1349 0.4710 1.8502 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.16 0.00 0.00 -0.09 0.00 0.00 0.24 0.00 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.11 0.00 0.00 -0.08 0.00 0.00 0.29 0.00 0.00 -0.18 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.10 0.04 0.03 -0.02 -0.04 -0.04 -0.02 -0.07 -0.15 -0.08 0.07 0.15 -0.08 -0.07 -0.16 0.40 0.00 0.01 0.31 0.07 0.17 0.39 0.00 0.00 -0.28 0.00 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.21 0.00 0.00 -0.06 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.22 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 -0.01 -0.04 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 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