Gaussian 09 GINC-KIMIK2125 CBGUSER 000039038 EM64L-G09RevD.01 5-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 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8082.inp" -scrdir="/scratch/" chk=000039038.chk nprocshared=8 mem=31GB #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 000039038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 5 21 6 19 20 4 5 8 7 9 6 10 10 13 11 14 12 15 16 12 17 18 1.3682 0.9702 1.4125 1.0112 1.0114 1.4153 1.4043 1.4044 1.4045 1.4043 1.3951 1.3917 1.395 1.0881 1.3952 1.0863 1.3952 1.088 1.0871 1.3917 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 5 6 6 19 4 4 5 3 3 7 1 1 3 2 2 5 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 5 8 8 7 9 9 3 6 6 5 10 10 10 13 13 11 14 14 12 15 15 7 16 16 12 17 17 11 18 18 110.0619 120.1497 119.7768 120.0734 119.2816 119.2737 121.4446 119.2709 119.2806 121.4485 120.5006 118.822 120.6774 120.688 119.2653 120.0467 120.6754 120.5236 118.801 120.6787 122.4819 116.8313 120.6755 120.5419 118.7826 120.048 120.7685 119.1835 120.0419 119.9833 119.9743 120.0496 119.9431 120.0073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 19 19 20 20 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 1 1 3 3 2 2 5 5 4 4 13 13 3 3 14 14 4 4 15 15 8 8 17 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 3 6 5 10 5 10 7 9 7 9 1 6 1 6 11 14 11 14 10 13 10 13 12 15 12 15 2 10 2 10 7 16 7 16 6 16 6 16 12 17 12 17 11 18 11 18 9 18 9 18 32.1806 -147.8861 179.943 -0.0851 0.0925 -179.9356 0.0043 179.9953 -179.9953 -0.0043 179.9324 0.0003 -0.068 179.9998 -0.0003 -178.929 -179.9999 1.0714 -0.0091 179.9983 180.0 0.0074 0.0092 179.9896 -179.9999 -0.0196 0.0384 -179.9333 179.9716 0.0 -179.9769 0.0206 -0.0048 179.9927 0.0095 -179.9881 -179.9979 0.0046 0.0001 -179.7576 178.9874 -0.7704 -0.0095 179.9378 -179.9902 -0.0429 0.0048 -179.9425 179.7626 -0.1847 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3912 LenP2D= 14084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.96D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00992 0.01535 0.01785 0.01975 0.01999 0.02017 0.02032 0.02087 0.02091 0.02094 0.02098 0.02157 0.02167 0.02172 0.02177 0.02190 0.02389 0.13367 0.15807 0.15987 0.16000 0.16000 0.16001 0.16127 0.16159 0.16375 0.21971 0.22417 0.22742 0.23034 0.24373 0.24666 0.24960 0.27782 0.35021 0.35037 0.35124 0.35190 0.35259 0.35452 0.38702 0.40428 0.41681 0.42133 0.43640 0.44418 0.45108 0.45461 0.45735 0.45789 0.45959 0.46030 0.48836 0.51310 0.53660 0.55979 RFO step: Lambda=-3.51868182D-08. 1 2 0.00058133 0.00000076 0.00000099 0.00000068 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.68059 1.86463 2.62839 1.91701 1.92066 2.74805 2.69923 2.71793 2.70602 2.70575 2.66820 2.71046 2.63504 2.07089 2.63952 2.07741 2.64072 2.07291 2.07243 2.70447 2.07053 2.06950 1.94424 2.11454 2.07514 2.09348 2.06590 2.06631 2.15097 2.07646 2.07704 2.12969 2.15818 1.99349 2.13152 2.08460 2.13041 2.06818 2.11250 2.07623 2.09446 2.11287 2.10947 2.06085 2.11791 2.06673 2.09855 2.11181 2.07036 2.10101 2.10299 2.09206 2.08814 2.08925 2.10309 2.09084 -0.00640 3.13591 3.13645 -0.00546 0.00257 -3.13934 0.00014 -3.14144 -3.14119 0.00042 -3.14121 -0.00040 0.00010 3.14092 -0.00031 3.14055 3.14156 -0.00076 -0.00003 -3.14133 3.14155 0.00024 -0.00023 3.14119 3.14138 -0.00039 -0.00049 3.14140 -3.14138 0.00052 3.14151 -0.00014 -0.00039 3.14114 0.00015 -3.14138 3.14146 -0.00008 0.00001 3.14144 -3.14088 0.00056 -0.00008 3.14153 -3.14149 0.00012 0.00020 -3.14142 -3.14124 0.00033 0.00009 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00004 0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -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 0.00000 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 0.00015 0.00003 -0.00005 -0.00001 0.00001 -0.00007 -0.00002 0.00002 0.00005 -0.00003 -0.00006 0.00009 -0.00007 0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00015 0.00007 -0.00006 0.00000 0.00001 0.00006 -0.00006 -0.00003 -0.00001 0.00004 -0.00013 0.00008 0.00005 0.00007 -0.00001 -0.00006 0.00002 -0.00006 0.00004 -0.00006 -0.00019 0.00025 -0.00002 -0.00001 0.00003 0.00000 -0.00009 0.00009 0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00309 0.00275 0.00037 0.00056 -0.00036 -0.00017 -0.00016 -0.00012 -0.00016 -0.00013 -0.00011 0.00026 -0.00010 0.00027 0.00013 0.00023 0.00013 0.00023 -0.00002 0.00002 -0.00006 -0.00002 0.00004 0.00005 0.00008 0.00009 0.00034 0.00016 0.00001 -0.00017 -0.00021 -0.00007 -0.00002 0.00011 0.00012 -0.00002 0.00007 -0.00006 -0.00005 0.00000 -0.00015 -0.00010 0.00005 -0.00003 0.00003 -0.00004 -0.00004 0.00003 -0.00009 -0.00002 0.00006 -0.00002 0.00004 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 0.00004 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00005 -0.00006 0.00009 -0.00001 -0.00002 0.00001 0.00001 0.00004 0.00003 -0.00007 -0.00004 0.00005 -0.00001 0.00006 -0.00009 0.00003 -0.00002 0.00002 0.00000 -0.00002 0.00012 -0.00010 -0.00003 0.00009 -0.00006 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00020 0.00011 0.00185 0.00174 -0.00058 -0.00069 0.00001 0.00006 0.00004 0.00008 0.00014 -0.00019 0.00011 -0.00021 -0.00011 -0.00011 -0.00009 -0.00008 0.00017 0.00007 0.00012 0.00002 0.00001 -0.00003 0.00006 0.00002 -0.00023 -0.00012 0.00007 0.00018 0.00012 0.00002 0.00001 -0.00009 -0.00018 -0.00008 -0.00008 0.00002 0.00005 0.00004 0.00004 0.00003 -0.00008 -0.00009 -0.00004 -0.00005 0.00005 0.00006 0.00006 0.00007 0.00022 0.00001 -0.00001 0.00000 -0.00001 -0.00011 0.00000 0.00001 0.00008 -0.00004 -0.00008 0.00010 -0.00006 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00001 0.00000 -0.00020 0.00001 0.00002 -0.00002 -0.00001 0.00007 -0.00006 0.00001 0.00002 -0.00003 -0.00018 0.00014 0.00004 0.00013 -0.00011 -0.00002 0.00000 -0.00004 0.00004 -0.00008 -0.00007 0.00015 -0.00005 0.00008 -0.00003 -0.00002 -0.00005 0.00007 0.00002 0.00003 -0.00005 0.00002 0.00000 -0.00003 0.00289 0.00286 0.00223 0.00230 -0.00093 -0.00086 -0.00015 -0.00006 -0.00012 -0.00004 0.00003 0.00008 0.00001 0.00005 0.00002 0.00013 0.00004 0.00015 0.00014 0.00009 0.00006 0.00000 0.00005 0.00002 0.00013 0.00011 0.00011 0.00004 0.00007 0.00000 -0.00008 -0.00005 -0.00001 0.00002 -0.00006 -0.00010 -0.00001 -0.00004 0.00000 0.00003 -0.00011 -0.00007 -0.00003 -0.00012 0.00000 -0.00009 0.00001 0.00009 -0.00003 0.00006 2.68081 1.86464 2.62838 1.91701 1.92066 2.74795 2.69923 2.71794 2.70610 2.70571 2.66812 2.71056 2.63498 2.07088 2.63953 2.07741 2.64074 2.07290 2.07243 2.70443 2.07052 2.06949 1.94404 2.11455 2.07516 2.09346 2.06589 2.06638 2.15091 2.07647 2.07706 2.12966 2.15800 1.99363 2.13156 2.08473 2.13030 2.06816 2.11250 2.07619 2.09450 2.11279 2.10940 2.06100 2.11786 2.06681 2.09852 2.11179 2.07031 2.10108 2.10301 2.09209 2.08808 2.08928 2.10309 2.09081 -0.00350 3.13877 3.13868 -0.00316 0.00164 -3.14020 -0.00001 -3.14150 -3.14131 0.00038 -3.14118 -0.00032 0.00011 3.14097 -0.00030 3.14068 -3.14159 -0.00061 0.00012 -3.14124 -3.14158 0.00025 -0.00018 3.14121 3.14151 -0.00028 -0.00038 3.14145 -3.14130 0.00052 3.14143 -0.00019 -0.00040 3.14116 0.00009 -3.14148 3.14145 -0.00012 0.00001 3.14148 -3.14098 0.00049 -0.00011 3.14142 -3.14149 0.00003 0.00020 -3.14133 -3.14127 0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000088 0.000013 0.004460 0.000581 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.367837e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 5 21 6 19 20 4 5 8 7 9 6 10 10 13 11 14 12 15 16 12 17 18 1.4185 0.9867 1.3909 1.0144 1.0164 1.4542 1.4284 1.4383 1.432 1.4318 1.4119 1.4343 1.3944 1.0959 1.3968 1.0993 1.3974 1.0969 1.0967 1.4311 1.0957 1.0951 -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 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 5 6 6 19 4 4 5 3 3 7 1 1 3 2 2 5 4 4 10 3 3 11 4 4 12 6 6 7 8 8 12 9 9 11 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 21 19 20 20 5 8 8 7 9 9 3 6 6 5 10 10 10 13 13 11 14 14 12 15 15 7 16 16 12 17 17 11 18 18 111.3969 121.1543 118.8966 119.9476 118.3674 118.391 123.2415 118.9725 119.0056 122.022 123.6544 114.2185 122.127 119.4387 122.0632 118.4981 121.0372 118.959 120.0039 121.0585 120.8638 118.0778 121.3471 118.4151 120.2378 120.9978 118.6231 120.3791 120.4924 119.8662 119.6414 119.7055 120.4982 119.7963 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 19 19 20 20 5 5 8 8 4 4 8 8 4 4 5 5 3 3 9 9 3 3 7 7 1 1 3 3 2 2 5 5 4 4 13 13 3 3 14 14 4 4 15 15 8 8 17 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 5 5 6 6 6 6 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 9 9 9 9 6 6 6 6 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 3 6 5 10 5 10 7 9 7 9 1 6 1 6 11 14 11 14 10 13 10 13 12 15 12 15 2 10 2 10 7 16 7 16 6 16 6 16 12 17 12 17 11 18 11 18 9 18 9 -0.3666 179.6747 179.7054 -0.3127 0.1473 -179.8709 0.008 -179.991 -179.9769 0.0241 -179.9782 -0.0226 0.0059 179.9615 -0.0179 179.9403 -180.002 -0.0438 -0.0015 -179.985 -180.0025 0.014 -0.0132 179.9767 179.9878 -0.0223 -0.0283 179.9892 -179.9877 0.0297 179.9954 -0.0079 -0.0226 179.9742 0.0089 -179.9878 179.9922 -0.0045 0.0003 179.9914 -179.9591 0.032 -0.0046 179.9966 -179.9943 0.0069 0.0113 -179.9899 -179.9798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.775658 0.000000 2.407081 3.727106 0.000000 3.689544 4.220937 1.415251 0.000000 1.368163 2.439912 1.404253 2.432882 0.000000 2.378785 1.412546 2.432565 2.808464 1.395122 0.000000 4.156751 3.699386 2.432977 1.404517 2.788799 2.413993 0.000000 2.831389 4.889820 1.404446 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13219 0.85958 0.93972 0.88467 1.22025 1.01675 1.25930 0.42031 0.23927 0.46932 1.15902 0.83144 0.80898 0.75773 0.93799 0.98904 1.22675 0.19812 0.21149 0.58180 1.17422 0.81377 0.75237 0.40152 0.92605 0.93552 0.80852 -0.09235 -0.18760 0.22260 1.17425 0.81380 0.75810 0.37818 0.93922 0.92196 0.79723 -0.09571 -0.35736 0.19921 1.17420 0.81391 0.76009 0.27571 0.95137 0.77270 0.88713 0.11139 0.02857 0.22235 1.17434 0.81399 0.76469 0.30443 0.83420 0.95104 0.81415 -0.05746 -0.14771 0.19205 1.17432 0.81402 0.74933 0.54397 0.92281 0.93883 0.77511 0.15035 0.16457 0.25188 1.17429 0.81405 0.74667 0.51935 0.92691 0.93061 0.78943 0.07355 0.15196 0.27673 1.17435 0.81398 0.75390 0.54071 0.92714 0.94591 0.75446 0.06405 0.21662 0.24935 1.17429 0.81407 0.74614 0.53743 0.94079 0.91442 0.79812 0.17725 0.07074 0.26295 1.17437 0.81411 0.75493 0.51546 0.93378 0.93523 0.75698 0.08192 0.06512 0.23990 1.17435 0.81415 0.75252 0.50835 0.94310 0.92020 0.77297 0.14614 -0.02823 0.25180 0.51987 0.24228 0.52350 0.27408 0.52058 0.23467 0.51890 0.25333 0.52116 0.24812 0.52081 0.24785 0.49828 0.20123 0.49173 0.18232 0.48990 0.15049 -0.9756 -0.0651 0.8476 1.2941 -56.0250 -59.5348 -75.8186 -3.2165 -0.8127 -2.6410 7.7678 4.2580 -12.0258 -3.2165 -0.8127 -2.6410 -35.0251 -3.9331 -0.6227 4.2441 10.1098 -0.2312 -0.3269 -2.8236 7.0538 2.4321 -1380.9059 -653.3659 -83.2200 -23.6262 0.4230 -9.1389 -18.3763 0.3348 1.0708 -374.4926 -346.3644 -150.3518 -0.6377 -6.6217 5.3565 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.678720 0.000000 2.509608 3.743382 0.000000 3.807192 4.262133 1.454207 0.000000 1.418507 2.420453 1.428372 2.475636 0.000000 2.376758 1.390883 2.485738 2.871398 1.411949 0.000000 4.241104 3.740659 2.486482 1.431963 2.826492 2.462045 0.000000 3.002980 4.942508 1.438267 2.484416 2.522133 3.815829 3.789337 0.000000 4.994279 5.693648 2.486782 1.431819 3.779977 4.303061 2.504987 2.832395 0.000000 3.700894 2.471819 2.856362 2.460466 2.446101 1.434316 1.394405 4.293964 3.777673 0.000000 4.398768 6.188194 2.468290 2.851537 3.791085 4.953843 4.283330 1.396774 2.446016 5.130412 0.000000 5.238918 6.511882 2.864991 2.466702 4.292657 5.157630 3.783024 2.455162 1.397410 4.927168 1.431145 0.000000 5.336536 4.630129 3.477117 2.184270 3.922357 3.454563 1.095865 4.665302 2.733707 2.161838 4.918962 4.125998 0.000000 2.717882 5.105742 2.213443 3.492469 2.796492 4.202836 4.693244 1.099318 3.931124 4.968816 2.145904 3.438826 5.642663 0.000000 5.948705 6.305556 3.474522 2.179025 4.651541 4.930682 2.724523 3.929319 1.096937 4.113469 3.445252 2.167926 2.493425 5.028050 0.000000 4.559147 2.706672 3.952949 3.456000 3.433673 2.183357 2.166517 5.390644 4.668555 1.096684 6.202054 5.904796 2.497017 6.049089 4.820186 0.000000 5.060328 7.100632 3.459515 3.947186 4.680713 5.930546 5.379004 2.162336 3.434641 6.201238 1.095675 2.190827 5.997334 2.459889 4.346460 7.280310 0.000000 6.311570 7.591295 3.960059 3.460199 5.387787 6.227245 4.671520 3.441487 2.169194 5.902788 2.192057 1.095130 4.831186 4.330002 2.505611 6.830241 2.517225 0.000000 3.691794 1.014437 4.580304 4.874065 3.348274 2.103223 4.083949 5.857689 6.292790 2.699562 7.047361 7.240155 4.805007 6.089066 6.773758 2.505984 8.000775 8.296511 0.000000 2.282322 1.016371 4.023406 4.826446 2.598304 2.081779 4.541612 5.011708 6.233845 3.379390 6.350797 6.881183 5.504344 4.952053 6.959324 3.716294 7.161432 7.975491 1.758267 0.000000 0.986720 3.663123 2.584246 4.020403 2.001762 3.229063 4.741254 2.561457 5.001905 4.438572 3.924357 4.976798 5.825963 1.968025 6.037824 5.380658 4.415755 5.997215 4.676946 3.237955 0.000000 1.8875831 0.7654493 0.5446030 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3906 LenP2D= 13996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.03D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.565732900934 -515.629752715836 -0.064019814902 -515.741482670296 -0.111729954460 -515.748275603010 -0.006792932714 -515.764463804542 -0.016188201532 -515.765720731087 -0.001256926545 -515.765744522414 -0.000023791326 -515.765764864000 -0.000020341586 -515.765765386019 -0.000000522020 -515.765670036876 0.000095349144 -515.765670199846 -0.000000162970 -515.765670152876 0.000000046970 -515.765670272825 -0.000000119949 -515.765670273536 -0.000000000711 -515.765670273755 -0.000000000219 -515.765670273789 -0.000000000034 -515.765670274 16 5.139311330913e+02 -2.503700153862e+03 8.231330594089e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.83848980e-01 -2.56262393e-02 3.33483297e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.027135148 -0.021751936 -0.004519517 0.015193515 -0.000098240 0.000343523 -0.004557455 -0.007017908 -0.000678759 0.005680957 0.013360649 0.000320011 0.000934904 0.019720224 0.001723448 -0.041024757 -0.025422753 -0.001841928 -0.020041082 0.013821782 -0.000175629 0.020703973 -0.012479238 0.000080518 0.019608282 0.001302143 0.000159196 0.020299449 0.028678086 -0.000899861 -0.007131500 -0.022339513 0.000885414 0.008462012 0.024380120 -0.000044348 0.003492954 0.004332010 0.000033638 -0.003751739 -0.006988379 -0.001502587 -0.001219655 0.006176898 0.000020926 -0.005814410 0.002506571 0.000193268 0.004070503 -0.004912405 -0.000105356 0.006185775 0.001968222 -0.000081358 -0.002321385 0.001467465 -0.000031281 -0.000752898 -0.003876519 -0.000138766 0.009117706 -0.012827280 0.006259448 0.041024757 0.011986625 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.777343860270 -515.777353943676 -0.000010083405 -515.777353975992 -0.000000032316 -515.777354002793 -0.000000026801 -515.777354022964 -0.000000020171 -515.777354024998 -0.000000002034 -515.777354025040 -0.000000000042 -515.777354025071 -0.000000000031 -515.777354025062 0.000000000009 -515.777354025 9 5.131749177309e+02 -2.483040438044e+03 8.132729034855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 4160749568 MDV= 4114673477 LenX= 4114673477 LenY= 4114653992 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= 9591 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 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 -18.790989 -14.001056 -9.951862 -9.945360 -9.914904 -9.907287 -9.906012 -9.903038 -9.902514 -9.900046 -9.897675 -9.896940 -0.965509 -0.834394 -0.782147 -0.730894 -0.691116 -0.661330 -0.646136 -0.572742 -0.556432 -0.535939 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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 H 1S 2S 14 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|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 1.13227 0.85951 0.94200 0.90219 1.15313 0.98370 1.32429 0.40063 0.23314 0.53921 1.15901 0.83143 0.81020 0.75378 0.94570 0.99351 1.22009 0.18807 0.21918 0.56764 1.17430 0.81386 0.74763 0.45246 0.90523 0.91684 0.80216 -0.11073 -0.23894 0.22896 1.17433 0.81387 0.75318 0.44528 0.92268 0.90002 0.79091 -0.09079 -0.35651 0.20913 1.17431 0.81393 0.75737 0.35001 0.93398 0.74868 0.88092 0.12341 0.03706 0.22882 1.17435 0.81406 0.76303 0.32207 0.83672 0.93817 0.80845 -0.05233 -0.13574 0.19784 1.17435 0.81405 0.74928 0.55003 0.91618 0.93018 0.77456 0.15296 0.15552 0.25556 1.17434 0.81409 0.74677 0.52951 0.91868 0.91421 0.78932 0.06032 0.13704 0.28120 1.17439 0.81401 0.75360 0.55113 0.91564 0.94048 0.75311 0.07006 0.20700 0.25376 1.17433 0.81412 0.74540 0.54217 0.93459 0.89609 0.79762 0.15981 0.07385 0.26792 1.17441 0.81414 0.75368 0.53433 0.92663 0.92112 0.75495 0.07753 0.06667 0.24398 1.17439 0.81419 0.75143 0.52608 0.93648 0.90489 0.77122 0.13892 -0.01897 0.25680 0.51591 0.24994 0.51921 0.29892 0.51652 0.24371 0.51508 0.26525 0.51671 0.25911 0.51621 0.25795 0.49615 0.20198 0.48719 0.17340 0.48256 0.15642 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.470071 -0.688617 0.308233 0.437895 -0.048480 0.333360 -0.472669 -0.365480 -0.433182 -0.405911 -0.267431 -0.255427 0.234158 0.181871 0.239770 0.219666 0.224173 0.225842 0.301871 0.339403 0.361026 0.00000 -4.23448859e-01 -1.37840275e-01 6.59762451e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0763 -0.3504 0.0168 1.1320 -55.6439 -58.2634 -77.0439 -3.2074 -0.0888 -0.4208 8.0065 5.3870 -13.3935 -3.2074 -0.0888 -0.4208 -37.2820 -11.3578 -5.0526 4.5037 10.7401 -1.1073 -0.0363 -2.0601 -1.2401 -0.2771 -1412.0138 -653.7248 -85.0468 -33.0739 0.5128 -8.4836 4.2501 4.2962 9.3434 -390.9424 -358.6998 -159.3199 1.1954 1.5332 2.2631 0 -515.777354 4.727E-9 2.324E-5 5.9526114,4.0051317,-9.9577431,-2.3846488,-0.0660236,-0.3128722 C01 [X(C10H9N1O1)] -0.4234489 -0.1378403 0.0065976 @ -0.000012055 -0.000097041 -0.000003781 -0.000000323 0.000004115 0.000050356 0.000001209 0.000006354 -0.000000254 -0.000000604 -0.000046585 0.000009508 0.000031814 0.000108524 -0.000032912 0.000014749 -0.000026207 -0.000010302 -0.000007272 0.000011623 -0.000001968 -0.000018682 -0.000014360 -0.000000207 -0.000018933 0.000025820 0.000004917 -0.000008689 0.000017928 0.000017263 0.000007752 0.000016570 -0.000004190 0.000003291 -0.000009329 0.000005578 -0.000002236 -0.000002558 0.000006378 -0.000003117 -0.000000498 -0.000003873 0.000004146 -0.000004505 0.000009222 0.000000719 -0.000003360 0.000003106 0.000001006 0.000009401 -0.000001332 -0.000001157 0.000001523 0.000004022 0.000000204 -0.000002673 -0.000031826 -0.000000852 0.000001783 -0.000017003 0.000009030 0.000003475 -0.000002703 150.11309999999997 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000039038 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25660.inp" -scrdir="/scratch/" chk=000039038-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 000039038 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000105 0.000030 0.010394 0.001861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.694628e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 640.8152553741 138 324 138 42 42 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 21 21 21 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.678720 0.000000 2.509608 3.743381 0.000000 3.807193 4.262133 1.454207 0.000000 1.418507 2.420453 1.428372 2.475636 0.000000 2.376758 1.390882 2.485738 2.871398 1.411949 0.000000 4.241105 3.740659 2.486482 1.431963 2.826492 2.462045 0.000000 3.002980 4.942508 1.438268 2.484417 2.522133 3.815829 3.789338 0.000000 4.994279 5.693647 2.486781 1.431819 3.779977 4.303061 2.504987 2.832395 0.000000 3.700894 2.471819 2.856361 2.460466 2.446100 1.434316 1.394405 4.293964 3.777673 0.000000 4.398769 6.188194 2.468291 2.851538 3.791086 4.953843 4.283331 1.396774 2.446017 5.130412 0.000000 5.238918 6.511882 2.864992 2.466702 4.292657 5.157630 3.783025 2.455163 1.397410 4.927168 1.431146 0.000000 5.336536 4.630128 3.477116 2.184270 3.922356 3.454563 1.095865 4.665302 2.733707 2.161838 4.918962 4.125998 0.000000 2.717882 5.105741 2.213443 3.492469 2.796492 4.202835 4.693244 1.099318 3.931124 4.968815 2.145904 3.438826 5.642662 0.000000 5.948705 6.305556 3.474522 2.179024 4.651540 4.930682 2.724523 3.929319 1.096937 4.113468 3.445252 2.167926 2.493424 5.028050 0.000000 4.559148 2.706672 3.952949 3.456001 3.433673 2.183357 2.166517 5.390645 4.668556 1.096685 6.202055 5.904796 2.497018 6.049089 4.820186 0.000000 5.060328 7.100632 3.459515 3.947186 4.680714 5.930546 5.379004 2.162336 3.434640 6.201237 1.095675 2.190827 5.997334 2.459890 4.346460 7.280311 0.000000 6.311571 7.591295 3.960059 3.460199 5.387787 6.227244 4.671520 3.441487 2.169194 5.902788 2.192057 1.095129 4.831186 4.330001 2.505612 6.830242 2.517224 0.000000 3.691794 1.014437 4.580303 4.874066 3.348274 2.103223 4.083949 5.857690 6.292791 2.699562 7.047362 7.240155 4.805007 6.089066 6.773758 2.505984 8.000776 8.296511 0.000000 2.282322 1.016371 4.023405 4.826447 2.598304 2.081779 4.541612 5.011708 6.233845 3.379389 6.350797 6.881183 5.504344 4.952053 6.959323 3.716294 7.161433 7.975491 1.758267 0.000000 0.986721 3.663123 2.584246 4.020404 2.001762 3.229063 4.741255 2.561457 5.001905 4.438572 3.924356 4.976798 5.825963 1.968024 6.037824 5.380658 4.415755 5.997214 4.676947 3.237956 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,9,8,7,10,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3/rA:21ONC3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s2s5;s4;s3;s4;s6s7;s8;s9s11;s7;s8;s9;s10;s11;s12;s2;s2;s1;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8875830 0.7654493 0.5446030 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= 4095 NPrTT= 21189 LenC2= 3906 LenP2D= 13996. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.03D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.591780975510 -515.646886391151 -0.055105415641 -515.750235828724 -0.103349437573 -515.758723050712 -0.008487221988 -515.775879925050 -0.017156874338 -515.777343902676 -0.001463977626 -515.777372158915 -0.000028256239 -515.777394902149 -0.000022743234 -515.777395470678 -0.000000568529 -515.777336814582 0.000058656096 -515.777336861559 -0.000000046976 -515.777336891390 -0.000000029831 -515.777336959809 -0.000000068419 -515.777336960820 -0.000000001011 -515.777336960885 -0.000000000065 -515.777336960920 -0.000000000035 -515.777336961 16 5.131750061693e+02 -2.483040585633e+03 8.132729871283e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 6.82D+02 1.83D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 9.65D+01 1.56D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 7.26D-01 1.04D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 2.31D-04 2.00D-03. 47 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 4.06D-08 2.13D-05. 8 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 4.15D-12 2.25D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 1.25D-15 4.94D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 309 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 195.532 -8.480 130.394 0.000 0.011 47.125 443.629 -22.808 295.202 0.027 0.016 68.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT677.100S Fri May 5 18:45:50 2017 -18.79099 -14.00106 -9.95186 -9.94536 -9.91490 -9.90728 -9.90601 -9.90304 -9.90251 -9.90004 -9.89767 -9.89694 -0.96551 -0.83439 -0.78214 -0.73089 -0.69112 -0.66133 -0.64614 -0.57274 -0.55643 -0.53594 -0.49311 -0.48216 -0.46924 -0.43742 -0.42453 -0.39705 -0.38449 -0.38020 -0.36631 -0.36062 -0.33489 -0.32314 -0.31534 -0.29669 -0.29255 -0.29224 -0.25410 -0.23012 -0.19666 -0.15401 -0.05857 -0.02641 0.00597 0.02411 0.06412 0.07463 0.10674 0.11497 0.12146 0.13340 0.13925 0.14606 0.15679 0.16702 0.18155 0.20027 0.22085 0.22883 0.23627 0.24759 0.25988 0.26828 0.27271 0.28521 0.30274 0.31092 0.33664 0.34717 0.35194 0.35371 0.36723 0.36891 0.38039 0.38330 0.39381 0.40644 0.40918 0.41386 0.41979 0.42271 0.43446 0.43652 0.43916 0.46412 0.48845 0.49976 0.50325 0.54119 0.54207 0.56559 0.58007 0.58469 0.60810 0.64563 0.66941 0.67668 0.71368 0.74222 0.74903 0.77214 0.80634 0.81958 0.83460 0.89844 0.91034 0.93153 0.95771 0.97324 0.99623 1.00667 1.02525 1.07179 1.11187 1.12917 1.14674 1.17735 1.18274 1.22108 1.27282 1.31530 1.40204 1.45082 1.47864 1.73781 22.24864 22.48233 22.57509 22.58421 22.60717 22.67159 22.69351 22.73612 22.76668 22.79876 31.50187 41.52451 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 O N C C C C C C C C C C H H H H H H H H H -0.470079 -0.688645 0.308204 0.437950 -0.048459 0.333392 -0.472698 -0.365498 -0.433208 -0.405883 -0.267415 -0.255434 0.234160 0.181876 0.239769 0.219651 0.224168 0.225844 0.301873 0.339409 0.361025 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.109055 -0.047363 0.308204 0.437950 -0.048459 0.333392 -0.238538 -0.183622 -0.193439 -0.186232 -0.043246 -0.029590 0.00000 -4.27103939e-01 -1.26219618e-01 1.32688918e-03 1.95532462e+02 -8.47966328e+00 1.30393842e+02 -3.00873884e-04 1.06396467e-02 4.71251330e+01 -0.0006 -0.0005 0.0002 10.0183 12.1293 16.3457 93.4655 118.0478 206.1960 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 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 93.4512 118.0457 206.1839 229.8561 267.2267 308.3919 308.4750 340.3426 416.9926 431.2572 467.0604 482.8850 516.4408 521.0951 555.5321 578.2167 670.7838 682.3749 727.3583 738.9499 776.9766 803.6065 849.6144 851.3013 930.2694 937.9521 949.3233 976.2876 1020.7547 1032.0760 1079.0191 1140.6917 1159.3766 1176.0875 1234.4295 1254.0164 1273.9131 1341.5103 1376.4266 1412.9752 1428.8261 1447.1078 1486.2711 1525.5610 1585.1700 1609.7485 1620.8363 1652.9736 3083.6562 3119.6161 3120.9212 3137.5867 3146.1148 3160.8523 3566.8069 3614.8553 3715.3026 1.9221 4.3355 1.6241 4.6342 4.1195 3.5438 2.0735 1.7353 2.8761 6.4113 5.5465 1.2025 4.5610 2.5489 3.3630 6.2008 3.4990 5.8883 6.0538 1.3357 2.9119 1.5149 4.9681 1.6990 1.3288 3.1621 1.4058 1.3480 2.2526 1.9692 2.1129 1.5556 1.2057 1.0917 1.7799 1.4705 2.0682 2.2444 2.2934 4.2104 3.6517 5.3512 3.1772 4.0159 7.2992 1.9307 2.0870 6.2097 1.0876 1.0872 1.0867 1.0927 1.0973 1.0997 1.0443 1.0658 1.1046 0.0099 0.0356 0.0407 0.1443 0.1733 0.1986 0.1162 0.1184 0.2947 0.7025 0.7129 0.1652 0.7167 0.4078 0.6115 1.2215 0.9276 1.6154 1.8870 0.4297 1.0357 0.5764 2.1129 0.7255 0.6775 1.6390 0.7464 0.7570 1.3828 1.2358 1.4494 1.1926 0.9549 0.8897 1.5980 1.3624 1.9775 2.3798 2.5600 4.9527 4.3925 6.6024 4.1352 5.5067 10.8063 2.9477 3.2303 9.9966 6.0933 6.2341 6.2362 6.3378 6.3995 6.4734 7.8276 8.2056 8.9836 26.6241 10.4911 87.7135 3.2226 0.9804 22.0758 92.7813 105.5015 20.2426 0.7662 1.8678 83.2812 3.6722 41.4124 5.8391 6.1827 0.8147 6.6954 3.7010 58.1887 4.3509 84.9301 5.4661 9.7263 0.4045 7.8686 3.2007 0.6236 1.8172 12.8370 166.8251 63.3494 25.4807 1.4276 7.2439 95.9230 6.1280 49.7549 52.5288 4.3083 15.9240 18.6012 54.2661 52.7072 5.9679 30.5368 93.8868 265.5954 24.0008 3.5871 8.9756 27.3001 29.5387 31.5900 111.1626 24.7496 33.8116 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.13 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 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