Gaussian 09 GINC-KIMIK2071 CBGUSER 000264735 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 190.13389999999993 0 1 AuxInfo=1/0/N:10,12,7,9,11,14,8,13,5,4,6,15,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s7;s5;s9s10;s3s8;s11;s1s2s14;s7;s8;s9;s11;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13806.inp" -scrdir="/scratch/" chk=000264735.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000264735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 24 15 6 13 5 6 7 8 11 9 10 16 13 17 12 18 12 20 14 19 21 22 15 23 1.3775 0.9957 1.2105 1.3925 1.328 1.4376 1.4252 1.4291 1.3772 1.4745 1.4341 1.3726 1.0901 1.433 1.0883 1.3708 1.0919 1.4268 1.0899 1.3386 1.1005 1.0903 1.0984 1.4729 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 5 5 6 4 4 8 3 3 4 4 4 10 5 5 13 6 6 12 7 7 12 5 5 14 9 9 10 3 3 8 11 11 15 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 13 6 7 7 8 11 11 4 9 9 10 16 16 13 17 17 12 18 18 12 20 20 14 19 19 10 21 21 8 22 22 15 23 23 2 14 14 112.4177 118.3514 117.5889 123.7521 118.6569 119.4738 119.789 120.7263 122.163 117.9456 119.8914 120.409 119.0786 120.5119 119.1316 121.6816 119.1852 119.7497 118.1265 122.1238 120.718 120.7162 118.5657 123.1075 115.2947 121.5972 120.5734 120.7787 118.6479 123.2894 117.1375 119.573 120.8854 123.6026 115.5103 119.7022 109.8552 130.4426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 13 13 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 3 3 4 4 4 4 16 16 5 5 17 17 6 6 18 18 7 7 20 20 5 5 19 19 11 11 23 23 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 6 6 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 2 14 4 9 8 22 8 11 8 11 3 9 3 9 10 16 10 16 13 17 13 17 14 19 14 19 12 18 12 18 12 20 12 20 3 22 3 22 10 21 10 21 9 21 9 21 15 23 15 23 1 2 1 2 0.0147 179.9223 -0.2347 179.7339 0.1149 -179.8908 0.3668 -178.4414 -179.0942 2.0976 -0.003 -179.971 179.4864 -0.4816 179.8865 0.1525 0.4308 -179.3032 -0.4852 179.9911 178.3116 -1.2121 -124.7523 55.5069 56.4547 -123.2861 -179.7352 0.1983 0.2342 -179.8323 -0.1292 179.9533 179.6009 -0.3165 0.2497 -179.7444 179.7855 -0.2086 0.0749 -179.9957 -179.8558 0.0736 -0.1298 179.9393 179.7894 -0.1415 -179.9056 0.582 -0.1807 -179.6931 176.8481 -3.2573 -3.6019 176.2927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 144 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5339 LenP2D= 18396. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.23D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.01086 0.01546 0.01690 0.01706 0.01736 0.01907 0.01922 0.01957 0.01978 0.01991 0.02058 0.02078 0.02095 0.02169 0.02172 0.02225 0.02273 0.02810 0.03209 0.06097 0.12808 0.15171 0.15985 0.16000 0.16001 0.16012 0.16070 0.16208 0.16249 0.20436 0.21996 0.22402 0.22475 0.22513 0.23789 0.24321 0.24665 0.24978 0.26082 0.28457 0.33710 0.33855 0.34263 0.34563 0.34666 0.34790 0.34826 0.34920 0.35108 0.36690 0.37865 0.38730 0.39209 0.40409 0.41500 0.42095 0.45567 0.48578 0.48646 0.48940 0.49965 0.53068 0.57519 0.58866 0.91809 RFO step: Lambda=-1.90103320D-08. 1 2 0.00059445 0.00000038 0.00000027 0.00000003 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 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 2.65816 1.88074 2.37551 2.62673 2.54932 2.74673 2.74797 2.70939 2.66348 2.77746 2.70649 2.64080 2.06750 2.68928 2.06734 2.63625 2.06751 2.70304 2.07002 2.58580 2.07305 2.06954 2.07166 2.78930 2.06689 1.90143 2.04624 2.05491 2.16832 2.05995 2.04994 2.10970 2.12348 2.14912 2.04246 2.09160 2.11036 2.10150 2.07131 2.10305 2.10876 2.07125 2.10407 2.04502 2.13409 2.10762 2.08852 2.08704 2.20952 2.05922 2.01444 2.09274 2.10015 2.09029 2.16310 2.02611 2.09396 2.09533 2.15895 2.02883 2.12839 1.93241 2.22239 -0.00001 3.14064 0.00133 3.14089 0.00327 3.13870 0.00280 -3.12651 -3.13254 0.02134 -0.00434 3.13934 3.13139 -0.00811 -3.14033 0.00749 0.00753 -3.12783 0.00137 -3.12250 3.13057 0.00670 -2.99620 0.14721 0.15820 -2.98157 -3.13611 0.00342 0.00352 -3.14014 -0.00230 3.14093 3.13316 -0.00679 -0.00472 -3.13993 3.11953 -0.01568 0.00188 3.14120 -3.13754 0.00179 -0.00256 3.14129 3.13739 -0.00194 -3.13275 0.02194 0.00707 -3.12143 -3.14125 -0.00067 -0.01180 3.12878 -0.00003 0.00000 0.00004 -0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00006 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00003 0.00001 0.00001 -0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00004 0.00005 0.00000 0.00002 -0.00001 0.00001 0.00004 -0.00003 0.00006 -0.00016 0.00017 -0.00004 -0.00014 0.00001 -0.00010 0.00013 0.00003 0.00008 -0.00001 -0.00007 -0.00010 -0.00002 -0.00005 -0.00014 -0.00024 -0.00003 -0.00013 -0.00075 -0.00075 -0.00086 -0.00087 -0.00005 -0.00008 0.00004 0.00002 0.00002 0.00001 0.00005 0.00004 0.00025 -0.00008 0.00035 0.00001 -0.00004 -0.00005 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00006 -0.00013 -0.00005 -0.00012 0.00005 0.00007 0.00011 0.00014 -0.00006 0.00000 0.00002 -0.00003 -0.00005 0.00007 0.00002 0.00005 -0.00005 0.00003 0.00000 -0.00004 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00005 0.00001 0.00008 0.00003 -0.00002 0.00008 -0.00006 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00004 0.00001 -0.00005 0.00002 0.00012 -0.00013 0.00000 0.00010 -0.00010 -0.00001 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00001 0.00009 -0.00006 -0.00004 -0.00007 0.00006 0.00000 -0.00004 -0.00005 -0.00004 -0.00002 -0.00003 0.00014 -0.00008 -0.00016 -0.00015 -0.00023 0.00010 0.00008 0.00016 0.00014 -0.00003 -0.00016 -0.00010 -0.00023 0.00002 -0.00021 0.00010 -0.00013 -0.00036 -0.00015 -0.00044 -0.00023 -0.00011 -0.00002 -0.00009 0.00000 -0.00001 -0.00001 0.00012 0.00012 0.00005 -0.00013 0.00027 0.00010 -0.00002 0.00001 -0.00011 -0.00008 0.00007 0.00004 0.00007 0.00004 0.00006 -0.00016 -0.00014 -0.00036 0.00007 0.00005 0.00027 0.00025 -0.00004 0.00000 0.00006 -0.00002 -0.00004 0.00006 0.00004 0.00004 -0.00004 0.00006 -0.00002 -0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00007 0.00000 0.00002 0.00002 -0.00002 0.00006 -0.00004 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00004 0.00000 0.00011 -0.00011 0.00001 0.00011 -0.00011 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00006 0.00005 0.00000 0.00001 -0.00002 0.00008 -0.00010 0.00002 -0.00007 0.00008 -0.00001 -0.00002 -0.00002 -0.00007 0.00004 -0.00019 0.00030 -0.00012 -0.00031 -0.00014 -0.00033 0.00023 0.00011 0.00025 0.00013 -0.00009 -0.00025 -0.00011 -0.00028 -0.00012 -0.00045 0.00007 -0.00026 -0.00111 -0.00090 -0.00130 -0.00110 -0.00016 -0.00010 -0.00004 0.00002 0.00002 0.00000 0.00017 0.00016 0.00030 -0.00022 0.00062 0.00011 -0.00006 -0.00004 -0.00012 -0.00010 0.00007 0.00005 0.00009 0.00007 0.00001 -0.00028 -0.00020 -0.00048 0.00012 0.00012 0.00038 0.00039 2.65813 1.88074 2.37557 2.62671 2.54928 2.74679 2.74801 2.70943 2.66344 2.77752 2.70647 2.64079 2.06748 2.68930 2.06733 2.63625 2.06750 2.70301 2.07002 2.58579 2.07301 2.06954 2.07167 2.78923 2.06689 1.90145 2.04626 2.05489 2.16837 2.05990 2.04994 2.10970 2.12348 2.14912 2.04246 2.09161 2.11039 2.10150 2.07127 2.10305 2.10887 2.07113 2.10407 2.04513 2.13398 2.10760 2.08853 2.08705 2.20954 2.05920 2.01445 2.09276 2.10009 2.09033 2.16310 2.02612 2.09395 2.09542 2.15886 2.02885 2.12832 1.93249 2.22238 -0.00003 3.14062 0.00126 3.14093 0.00308 3.13900 0.00268 -3.12681 -3.13268 0.02101 -0.00411 3.13945 3.13164 -0.00798 -3.14043 0.00724 0.00742 -3.12811 0.00125 -3.12295 3.13064 0.00643 -2.99731 0.14631 0.15690 -2.98266 -3.13626 0.00332 0.00348 -3.14013 -0.00229 3.14093 3.13334 -0.00663 -0.00443 -3.14014 3.12015 -0.01557 0.00182 3.14116 -3.13766 0.00168 -0.00248 3.14135 3.13748 -0.00187 -3.13274 0.02166 0.00687 -3.12192 -3.14114 -0.00055 -0.01142 3.12917 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000009 0.003373 0.000594 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.264150e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 11 12 13 14 14 15 24 15 6 13 5 6 7 8 11 9 10 16 13 17 12 18 12 20 14 19 21 22 15 23 1.4066 0.9952 1.2571 1.39 1.349 1.4535 1.4542 1.4337 1.4095 1.4698 1.4322 1.3975 1.0941 1.4231 1.094 1.395 1.0941 1.4304 1.0954 1.3683 1.097 1.0952 1.0963 1.476 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 15 6 5 5 6 4 4 8 3 3 4 4 4 10 5 5 13 6 6 12 7 7 12 5 5 14 9 9 10 3 3 8 11 11 15 1 1 2 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 24 13 6 7 7 8 11 11 4 9 9 10 16 16 13 17 17 12 18 18 12 20 20 14 19 19 10 21 21 8 22 22 15 23 23 2 14 14 108.9438 117.2412 117.7376 124.2353 118.0262 117.4527 120.8768 121.6666 123.1357 117.0242 119.8399 120.9148 120.4069 118.6773 120.4957 120.8231 118.6737 120.5541 117.1712 122.2745 120.7579 119.6635 119.5785 126.5964 117.9844 115.419 119.9054 120.3298 119.7646 123.9363 116.0875 119.9753 120.0538 123.699 116.2433 121.9477 110.7188 127.3335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 13 13 6 6 6 6 7 7 5 5 7 7 5 5 6 6 4 4 11 11 4 4 8 8 3 3 4 4 4 4 16 16 5 5 17 17 6 6 18 18 7 7 20 20 5 5 19 19 11 11 23 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 15 15 6 6 13 13 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 2 14 4 9 8 22 8 11 8 11 3 9 3 9 10 16 10 16 13 17 13 17 14 19 14 19 12 18 12 18 12 20 12 20 3 22 3 22 10 21 10 21 9 21 9 21 15 23 15 23 1 2 1 -0.0003 179.9455 0.0763 179.9596 0.1872 179.8341 0.1603 -179.1356 -179.4815 1.2227 -0.2488 179.871 179.4156 -0.4645 -179.9278 0.4293 0.4314 -179.2115 0.0784 -178.9063 179.3684 0.3837 -171.6697 8.4347 9.0645 -170.8311 -179.6857 0.1957 0.2017 -179.9169 -0.132 179.9622 179.517 -0.3888 -0.2706 -179.9045 178.7357 -0.8982 0.1076 179.9775 -179.7676 0.1023 -0.1465 179.9829 179.7594 -0.1112 -179.4931 1.2571 0.4048 -178.845 -179.9804 -0.0383 -0.6763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 190.13389999999993 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-0.01543 -0.03767 0.22109 0.35260 -0.01814 0.03583 -0.01832 -0.03603 -0.02343 0.00724 -0.00890 -0.01118 0.00496 0.04697 -0.01897 0.01197 0.00185 -0.00320 0.00163 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13231 0.85943 0.95048 0.87939 1.01561 1.24348 1.20544 0.22806 0.48630 0.42985 1.13245 0.85924 0.97432 0.82734 1.26829 1.04557 1.09798 0.41765 0.30547 0.28771 1.15975 0.83029 0.88916 0.74834 1.14416 0.95374 0.82835 0.21864 -0.04311 0.27774 1.17430 0.81374 0.75235 0.46111 0.91439 0.92614 0.78755 -0.16917 -0.10301 0.20833 1.17434 0.81385 0.76065 0.38163 0.91292 0.93825 0.76494 -0.17992 -0.10041 0.19730 1.17436 0.81380 0.76311 0.40532 0.93510 0.86888 0.78343 0.03321 0.07074 0.21763 1.17434 0.81397 0.75220 0.54837 0.95215 0.91436 0.76836 0.15126 0.05915 0.24023 1.17435 0.81398 0.75245 0.54976 0.93376 0.93229 0.76662 0.14134 0.03316 0.23521 1.17439 0.81399 0.75740 0.53078 0.93479 0.93326 0.75119 0.17149 0.02196 0.22003 1.17439 0.81408 0.75565 0.52967 0.91731 0.94892 0.75348 -0.03488 0.16050 0.23275 1.17441 0.81389 0.75889 0.55499 0.91361 0.79195 0.89685 0.03288 0.20527 0.11925 1.17439 0.81411 0.75649 0.52801 0.92824 0.93742 0.75437 0.07106 0.01708 0.23309 1.17441 0.81413 0.76957 0.49788 0.88873 0.94997 0.75034 0.15539 0.16437 0.21802 1.17437 0.81405 0.75868 0.51349 0.88665 0.82683 0.91700 0.05224 0.20786 0.14978 1.17457 0.81397 0.80948 0.19670 0.89012 0.79324 0.79744 0.12919 0.13734 0.10174 0.51819 0.22900 0.51551 0.23244 0.51239 0.22171 0.50765 0.21677 0.51791 0.24638 0.51765 0.24473 0.51556 0.24286 0.50786 0.21361 0.47094 0.14831 0.7537 -0.5324 0.5478 1.0731 -82.1007 -79.3172 -91.0423 10.1599 5.5642 -1.2825 2.0527 4.8362 -6.8889 10.1599 5.5642 -1.2825 53.6257 6.9011 -5.6878 -12.2981 -22.7120 29.8987 -2.6870 5.0202 -0.5861 -10.7665 -3037.4262 -970.2249 -193.9012 60.6762 144.4691 -0.5383 -42.7181 -33.8838 -60.2338 -844.5493 -733.8324 -235.5818 -86.6549 4.3026 -22.9133 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13389999999993 AuxInfo=1/0/N:10,12,7,9,11,14,8,13,5,4,6,15,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s7;s5;s9s10;s3s8;s11;s1s2s14;s7;s8;s9;s11;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330271 0.000000 7.599473 7.290304 0.000000 6.175861 5.258416 2.501298 0.000000 4.907447 4.397983 2.893071 1.453508 0.000000 7.393047 6.672132 1.390007 1.454163 2.488924 0.000000 6.545120 5.135631 3.773761 1.433749 2.552091 2.475786 0.000000 5.234993 5.308436 2.447186 2.447073 1.409453 2.780329 3.794977 0.000000 8.659457 7.701069 2.406751 2.497680 3.805156 1.432212 2.840597 4.212278 0.000000 7.924933 6.403985 4.224618 2.463181 3.818428 2.836265 1.397453 4.907104 2.445789 0.000000 3.649701 2.929513 4.362703 2.542754 1.469769 3.849083 3.015475 2.514324 5.038993 4.412366 0.000000 8.891724 7.592332 3.693345 2.865577 4.317482 2.455351 2.458331 5.081435 1.395042 1.430385 5.265518 0.000000 6.641527 6.688647 1.349042 2.802456 2.459182 2.338528 4.231831 1.423107 3.632251 5.028299 3.816420 4.792416 0.000000 2.372002 2.451414 5.287302 3.829495 2.535859 5.021640 4.373508 3.032589 6.299036 5.770505 1.368344 6.611094 4.452954 0.000000 1.406639 1.257068 6.705277 4.995380 3.865587 6.307808 5.217353 4.502549 7.492635 6.581353 2.464561 7.611518 5.921754 1.476037 0.000000 5.926696 4.266072 4.687397 2.200116 2.817091 3.477547 1.094073 4.205781 3.934203 2.148779 2.704770 3.440278 4.928235 3.974100 4.545470 0.000000 4.643444 5.176273 3.408559 3.455345 2.182545 3.872163 4.718865 1.093989 5.303349 5.914539 2.759240 6.164302 2.171653 2.749671 4.180120 4.965792 0.000000 9.552059 8.721166 2.577052 3.470589 4.651171 2.163177 3.934090 4.798012 1.094077 3.454865 5.978701 2.184753 3.921739 7.181336 8.441592 5.027907 5.855574 0.000000 3.966886 2.546362 4.978668 2.749403 2.208344 4.189356 2.660935 3.477740 5.160003 4.006102 1.097009 5.092357 4.662929 2.089122 2.594349 1.997295 3.836662 6.189260 0.000000 8.389648 6.638978 5.319688 3.452926 4.708441 3.931645 2.160551 5.894242 3.432909 1.095408 5.063587 2.189240 6.104259 6.388595 7.006582 2.464619 6.860404 4.359743 4.454668 0.000000 9.947363 8.561870 4.570867 3.960616 5.412633 3.450807 3.443614 6.147176 2.165294 2.191049 6.335964 1.095154 5.759688 7.687438 8.647659 4.331737 7.235284 2.532363 6.100109 2.514774 0.000000 7.134660 7.472881 2.079046 3.898658 3.449423 3.319378 5.327187 2.187695 4.484752 6.085423 4.699228 5.738945 1.096277 5.122141 6.591338 6.015848 2.495819 4.567007 5.624811 7.169594 6.646918 0.000000 2.480037 3.366271 5.247362 4.292215 2.864278 5.267785 5.095472 2.827161 6.639126 6.473438 2.174719 7.148110 4.199997 1.093751 2.191509 4.861706 2.182853 7.412831 3.097708 7.194977 8.240513 4.661336 0.000000 0.995244 2.398183 8.513438 6.948285 5.753627 8.226507 7.170886 6.182404 9.444562 8.520988 4.409852 9.576005 7.597366 3.234577 1.969290 6.444879 5.626431 10.374454 4.535407 8.886036 10.607021 8.117563 3.465451 0.000000 1.2418290 0.3113929 0.2492589 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= 164 164 165 165 165 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5886 NPrTT= 30723 LenC2= 5311 LenP2D= 18236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 164 164 164 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.779150927583 -666.854163930267 -0.075013002684 -666.912408474139 -0.058244543872 -666.492400795545 0.420007678594 -666.970094889142 -0.477694093597 -667.000750260939 -0.030655371797 -667.007696766618 -0.006946505679 -667.007980508708 -0.000283742090 -667.007998213877 -0.000017705169 -667.008009838242 -0.000011624365 -667.008000651830 0.000009186412 -667.008000706446 -0.000000054617 -667.008000821278 -0.000000114831 -667.008000905695 -0.000000084418 -667.008000919931 -0.000000014236 -667.008000920606 -0.000000000675 -667.008000920624 -0.000000000018 -667.008000920654 -0.000000000030 -667.008000920633 0.000000000021 -667.008000921 19 6.644362361048e+02 -3.287577438737e+03 1.089963955054e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.96528465e-01 -2.09469517e-01 2.15527161e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.014004009 0.013765940 0.026268638 0.008146071 -0.041704087 -0.058110242 -0.016639860 -0.004944391 0.001264577 0.003301770 -0.003443274 -0.003371755 0.007747744 -0.015688599 -0.002664322 -0.012334747 0.008490394 0.002168790 0.016378964 0.008960878 -0.001327298 -0.007794123 0.018618024 0.005660047 -0.000423637 0.020658767 0.002258230 -0.012769198 -0.012065813 0.000212012 -0.020872739 -0.003331736 -0.013748902 -0.001489927 -0.019409755 -0.001829909 0.011082295 0.007503082 0.000122423 0.017453285 0.003835681 0.009639196 -0.008491350 0.027558202 0.035894180 0.003020699 -0.002374758 -0.000009748 0.003738272 0.001501914 -0.001174275 -0.000512491 0.001892224 0.000352049 0.005510853 -0.002535830 0.002619712 0.001391032 -0.003635503 -0.000578552 -0.003369074 -0.001383349 0.000289382 -0.000726670 -0.001040059 -0.000213115 -0.002394817 -0.000285648 -0.000813651 -0.003956360 -0.000942303 -0.002907470 0.058110242 0.013196793 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -667.019891570957 -667.019939546189 -0.000047975232 -667.019939644204 -0.000000098015 -667.019939689319 -0.000000045116 -667.019939903879 -0.000000214559 -667.019939910462 -0.000000006583 -667.019939910747 -0.000000000286 -667.019939910782 -0.000000000035 -667.019939910793 -0.000000000010 -667.019939911 9 6.638074430405e+02 -3.265671158225e+03 1.079342496364e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=103288912. IVT= 105286 IEndB= 105286 NGot= 402653184 MDV= 301777593 LenX= 301777593 LenY= 301748928 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815800 -18.769593 -14.011107 -10.043888 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0.539400 0.556847 0.573772 0.581620 0.590732 0.602894 0.611450 0.621106 0.640517 0.649479 0.654029 0.663921 0.722510 0.739087 0.745444 0.762219 0.770147 0.780919 0.812626 0.847566 0.877498 0.901842 0.916923 0.933309 0.947366 0.963996 0.969272 0.998006 1.001307 1.023250 1.082529 1.130221 1.133604 1.168426 1.192168 1.210811 1.260564 1.301405 1.383258 1.395201 1.465475 1.481987 1.555619 1.706173 22.240398 22.406299 22.466903 22.507333 22.559325 22.569129 22.619172 22.661132 22.674463 22.706557 22.734373 22.769291 31.533983 41.447805 41.529305 29.116256 29.117426 22.045831 15.957533 15.953755 15.954410 15.954784 15.953663 15.953186 15.953854 15.953339 15.955151 15.954525 15.955708 15.954118 2.507363 2.846562 1.807539 1.606610 1.552108 1.677931 1.673278 1.663087 1.702040 1.601887 1.575291 1.597831 1.602548 1.185224 1.529074 1.272373 1.549743 1.703738 1.712985 1.525800 1.519637 1.412103 1.405984 1.041415 1.514784 1.541911 2.060780 1.457280 1.231691 1.319446 1.252242 2.332099 1.330063 1.190090 2.433583 1.347986 1.886081 1.634904 1.586625 1.473114 1.783710 1.877086 1.575620 1.696717 1.269542 1.327938 1.473906 1.330576 1.952352 1.206585 1.718346 1.466045 1.851238 1.301853 1.419077 1.501858 1.393669 1.451178 1.285094 1.330247 1.339529 1.316102 1.429721 1.311127 1.264887 2.288595 1.339370 1.488915 1.508776 1.309433 1.455097 1.481556 1.911633 1.864406 1.527732 1.905245 1.890581 1.626487 1.656193 1.647725 2.312376 1.932832 1.765903 1.548453 2.375668 2.021794 1.705418 2.387928 1.700144 2.332875 1.867238 1.605626 2.813653 1.740608 2.454631 2.601872 2.651053 1.969380 2.629022 2.216766 2.637759 3.264370 2.596804 2.657889 2.210059 2.070460 2.289667 2.606126 2.458486 2.494539 2.570512 2.417757 2.757405 2.429741 2.741811 2.992905 2.908923 2.654911 2.893997 2.926208 2.779867 2.866117 2.871464 2.734672 2.883230 2.943261 2.636759 2.659407 2.844527 2.849081 2.754460 2.888798 2.983378 2.792772 3.134388 3.643806 4.830855 5.134833 57.412530 57.405963 57.407545 57.400849 57.399977 57.404287 57.403113 57.399007 57.398061 57.403241 57.389106 57.378335 80.068645 105.854861 105.842186 6.638074430405D+02 PT1749.900S Tue Mar 6 00:38:00 2018 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 O O N C C C C C C C C C C C C H H H H H H H H H -0.430359 -0.216012 -0.007064 0.234267 0.336465 -0.065568 -0.374371 -0.332929 -0.309274 -0.251859 -0.261983 -0.214269 -0.382823 -0.300960 0.156215 0.252808 0.252047 0.265899 0.275588 0.235712 0.237618 0.241579 0.278526 0.380744 0.00000 -9.95250 -9.94943 -9.94508 -9.94227 -9.93739 -9.93152 -9.92541 -9.92476 -9.92361 -9.91804 -1.01883 -0.93870 -0.87828 -0.78988 -0.77424 -0.72574 -0.69731 -0.68547 -0.63704 -0.59062 -0.58630 -0.55725 -0.51310 -0.49722 -0.48283 -0.46670 -0.44813 -0.42518 -0.41532 -0.40446 -0.40202 -0.39722 -0.38862 -0.38359 -0.37887 -0.35757 -0.34133 -0.32312 -0.32191 -0.31986 -0.31413 -0.28059 -0.25566 -0.24505 -0.24084 -0.21861 -0.21585 -0.12913 -0.07616 -0.06301 -0.02585 0.00993 0.03603 0.04116 0.07879 0.08660 0.10358 0.11281 0.12206 0.12498 0.13451 0.14055 0.14775 0.16308 0.17339 0.18788 0.19972 0.21597 0.21818 0.23091 0.23746 0.23818 0.24719 0.25859 0.26395 0.27620 0.27884 0.28721 0.29808 0.30432 0.31713 0.32025 0.33634 0.33784 0.34188 0.34581 0.35214 0.36289 0.36593 0.37242 0.38038 0.39169 0.39412 0.40870 0.41120 0.42169 0.42593 0.43535 0.43847 0.45160 0.46828 0.47855 0.50704 0.51694 0.53940 0.55685 0.57377 0.58162 0.59073 0.60289 0.61145 0.62111 0.64052 0.64948 0.65403 0.66392 0.72251 0.73909 0.74544 0.76222 0.77015 0.78092 0.81263 0.84757 0.87750 0.90184 0.91692 0.93331 0.94737 0.96400 0.96927 0.99801 1.00131 1.02325 1.08253 1.13022 1.13360 1.16843 1.19217 1.21081 1.26056 1.30141 1.38326 1.39520 1.46548 1.48199 1.55562 1.70617 22.24040 22.40630 22.46690 22.50733 22.55932 22.56913 22.61917 22.66113 22.67446 22.70656 22.73437 22.76929 31.53398 41.44781 41.52931 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81580 -18.76959 -14.01111 -10.04389 -9.95512 -9.95250 -9.94943 -9.94508 -9.94227 -9.93739 -9.93152 -9.92541 -9.92476 -9.92361 -9.91804 -1.01883 -0.93870 -0.87828 -0.78988 -0.77424 -0.72574 -0.69731 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13238 0.85936 0.95500 0.89351 0.99178 1.19148 1.25650 0.21257 0.42464 0.51098 1.13254 0.85916 0.97707 0.85310 1.29588 1.04451 1.03224 0.45833 0.22921 0.36785 1.15981 0.83022 0.89298 0.76620 1.13140 0.95647 0.81717 0.21140 -0.01884 0.27132 1.17435 0.81376 0.75178 0.47882 0.91038 0.91903 0.77404 -0.17718 -0.13230 0.21116 1.17437 0.81386 0.75785 0.41935 0.90931 0.92318 0.76366 -0.16603 -0.17090 0.20564 1.17439 0.81382 0.76375 0.41583 0.93187 0.86549 0.77886 0.02069 0.07124 0.21739 1.17436 0.81401 0.75122 0.55660 0.94554 0.90827 0.76600 0.14643 0.06099 0.24113 1.17436 0.81398 0.75150 0.56678 0.93692 0.92545 0.75738 0.10932 0.03013 0.23337 1.17441 0.81400 0.75754 0.54389 0.93416 0.92609 0.74586 0.16143 0.02406 0.22010 1.17442 0.81410 0.75546 0.54381 0.91245 0.94093 0.74747 -0.02822 0.15581 0.23816 1.17443 0.81388 0.75973 0.56168 0.91980 0.94417 0.72864 -0.01259 0.13223 0.19936 1.17442 0.81414 0.75652 0.54106 0.93002 0.92360 0.74956 0.07715 0.01890 0.23778 1.17442 0.81411 0.76801 0.50890 0.88497 0.94870 0.75115 0.15713 0.16282 0.22069 1.17436 0.81404 0.75301 0.54904 0.89902 0.92593 0.79375 0.02960 0.14101 0.23239 1.17465 0.81394 0.80565 0.24067 0.86298 0.83741 0.73845 0.12176 0.08457 0.16586 0.51713 0.25469 0.51523 0.25949 0.51123 0.22363 0.51189 0.23726 0.51520 0.25114 0.51489 0.24889 0.51598 0.24057 0.51132 0.23599 0.47322 0.14540 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 O O N C C C C C C C C C C C C H H H H H H H H H -0.428194 -0.249902 -0.018129 0.276169 0.369698 -0.053337 -0.364555 -0.299193 -0.301560 -0.254379 -0.221325 -0.223151 -0.390911 -0.312158 0.154058 0.228178 0.225287 0.265148 0.250853 0.233659 0.236219 0.243452 0.252691 0.381382 0.00000 1.46276487e-01 -3.89169464e-02 6.10076110e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3718 -0.0989 0.1551 0.4148 -80.6757 -81.3602 -90.6242 12.1494 2.9447 1.0484 3.5443 2.8598 -6.4042 12.1494 2.9447 1.0484 55.5222 12.5928 -10.2708 -25.6135 -15.4034 -0.8001 4.6597 5.1254 -2.9068 -7.8787 -3162.7706 -1014.3848 -135.8432 36.7535 7.5753 -29.9410 -60.3447 -62.1585 -99.7362 -957.2688 -732.1868 -227.1879 -56.0141 -1.5171 -45.4923 0 -667.0199399 8.296E-9 1.872E-5 2.6351245,2.1262158,-4.7613403,9.0327815,2.1893065,0.7794903 C01 [X(C12H9N1O2)] 0.1462765 -0.0389169 0.0610076 @ -0.000014179 -0.000027396 -0.000006828 0.000012508 -0.000033077 -0.000011382 0.000025796 -0.000005316 0.000005714 0.000005522 -0.000004500 0.000000769 -0.000006852 0.000044975 0.000001482 -0.000014395 0.000001671 0.000014909 -0.000019521 -0.000021477 0.000000910 0.000024534 -0.000041756 -0.000007327 0.000008193 0.000014169 0.000000037 0.000013773 -0.000000788 -0.000003628 0.000017209 -0.000001101 0.000015576 0.000007307 -0.000003642 -0.000005992 -0.000033901 0.000001803 -0.000034652 0.000018788 -0.000039910 0.000000323 -0.000010206 0.000091498 0.000026368 -0.000004933 0.000001997 -0.000007022 -0.000011820 0.000010192 0.000013682 -0.000005916 -0.000018435 -0.000005383 -0.000003014 0.000014950 -0.000007164 0.000002780 0.000000599 -0.000002655 -0.000001635 0.000000795 0.000000534 -0.000001515 -0.000002456 0.000014894 -0.000008934 0.000008679 -0.000007173 0.000000411 0.000008527 0.000004007 190.13389999999993 AuxInfo=1/0/N:10,12,7,9,11,14,8,13,5,4,6,15,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s7;s5;s9s10;s3s8;s11;s1s2s14;s7;s8;s9;s11;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000264735 EM64L-G09RevD.01 6-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 190.13389999999993 0 1 AuxInfo=1/0/N:10,12,7,9,11,14,8,13,5,4,6,15,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s7;s5;s9s10;s3s8;s11;s1s2s14;s7;s8;s9;s11;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12980.inp" -scrdir="/scratch/" chk=000264735-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 000264735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 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 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| 0.000191 0.000045 0.146913 0.035289 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.596052e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 855.5012707618 168 396 168 52 52 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 24 24 24 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,7,9,11,14,8,13,5,4,6,15,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s7;s5;s9s10;s3s8;s11;s1s2s14;s7;s8;s9;s11;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330271 0.000000 7.599473 7.290304 0.000000 6.175861 5.258416 2.501299 0.000000 4.907446 4.397983 2.893071 1.453508 0.000000 7.393047 6.672132 1.390008 1.454163 2.488925 0.000000 6.545121 5.135631 3.773761 1.433749 2.552092 2.475786 0.000000 5.234993 5.308435 2.447187 2.447073 1.409452 2.780329 3.794977 0.000000 8.659457 7.701069 2.406751 2.497680 3.805156 1.432212 2.840597 4.212277 0.000000 7.924933 6.403986 4.224619 2.463181 3.818428 2.836265 1.397453 4.907104 2.445788 0.000000 3.649701 2.929513 4.362703 2.542754 1.469769 3.849083 3.015476 2.514324 5.038993 4.412367 0.000000 8.891724 7.592331 3.693346 2.865577 4.317483 2.455350 2.458330 5.081435 1.395042 1.430384 5.265518 0.000000 6.641528 6.688647 1.349042 2.802456 2.459182 2.338528 4.231831 1.423108 3.632250 5.028298 3.816420 4.792416 0.000000 2.372001 2.451413 5.287302 3.829495 2.535859 5.021640 4.373509 3.032589 6.299036 5.770506 1.368344 6.611094 4.452954 0.000000 1.406639 1.257069 6.705277 4.995380 3.865587 6.307808 5.217354 4.502548 7.492635 6.581354 2.464561 7.611518 5.921754 1.476036 0.000000 5.926696 4.266071 4.687398 2.200116 2.817091 3.477547 1.094073 4.205780 3.934203 2.148780 2.704770 3.440278 4.928235 3.974100 4.545469 0.000000 4.643444 5.176273 3.408559 3.455345 2.182544 3.872163 4.718866 1.093989 5.303349 5.914539 2.759240 6.164302 2.171653 2.749671 4.180120 4.965792 0.000000 9.552059 8.721166 2.577051 3.470589 4.651171 2.163177 3.934090 4.798012 1.094077 3.454865 5.978701 2.184754 3.921739 7.181336 8.441592 5.027908 5.855574 0.000000 3.966887 2.546363 4.978668 2.749402 2.208344 4.189356 2.660935 3.477739 5.160002 4.006102 1.097010 5.092357 4.662929 2.089123 2.594349 1.997294 3.836662 6.189260 0.000000 8.389648 6.638978 5.319688 3.452926 4.708441 3.931645 2.160551 5.894241 3.432909 1.095409 5.063587 2.189240 6.104258 6.388595 7.006581 2.464619 6.860404 4.359744 4.454667 0.000000 9.947364 8.561870 4.570868 3.960616 5.412634 3.450807 3.443614 6.147176 2.165295 2.191049 6.335965 1.095155 5.759688 7.687438 8.647659 4.331738 7.235284 2.532363 6.100109 2.514775 0.000000 7.134661 7.472882 2.079046 3.898658 3.449424 3.319379 5.327187 2.187696 4.484752 6.085423 4.699228 5.738946 1.096277 5.122141 6.591339 6.015848 2.495820 4.567006 5.624811 7.169595 6.646918 0.000000 2.480037 3.366272 5.247362 4.292216 2.864278 5.267785 5.095473 2.827161 6.639126 6.473438 2.174719 7.148110 4.199997 1.093751 2.191509 4.861706 2.182853 7.412832 3.097709 7.194977 8.240513 4.661336 0.000000 0.995245 2.398184 8.513439 6.948286 5.753628 8.226508 7.170887 6.182404 9.444563 8.520989 4.409852 9.576005 7.597367 3.234577 1.969291 6.444879 5.626431 10.374455 4.535408 8.886037 10.607022 8.117564 3.465452 0.000000 C12H9NO2 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 0 190.13389999999993 AuxInfo=1/0/N:10,12,7,9,11,14,8,13,5,4,6,15,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.1/rA:24OO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;s3s4;s4;s5;s6;s7;s5;s9s10;s3s8;s11;s1s2s14;s7;s8;s9;s11;s10;s12;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.2418290 0.3113929 0.2492589 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= 5886 NPrTT= 30723 LenC2= 5311 LenP2D= 18236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 168 RedAO= T EigKep= 6.49D-04 NBF= 168 NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168 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= 163 163 163 164 164 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.799361074628 -666.866039615804 -0.066678541176 -666.894426433374 -0.028386817570 -666.593826177371 0.300600256003 -666.996903817212 -0.403077639840 -667.017519064052 -0.020615246841 -667.019826616472 -0.002307552420 -667.019924370259 -0.000097753787 -667.019955148020 -0.000030777761 -667.019958578992 -0.000003430972 -667.019889041936 0.000069537056 -667.019888798030 0.000000243906 -667.019889258089 -0.000000460059 -667.019889316826 -0.000000058737 -667.019889334070 -0.000000017244 -667.019889334723 -0.000000000654 -667.019889334808 -0.000000000085 -667.019889334821 -0.000000000013 -667.019889334823 -0.000000000002 -667.019889335 19 6.638077301340e+02 -3.265671796586e+03 1.079342906355e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=103289188. IVT= 105562 IEndB= 105562 NGot= 402653184 MDV= 301777317 LenX= 301777317 LenY= 301748652 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= 14196 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=103190878. 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= 14196 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 9.25D+02 2.24D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 2.27D+02 3.37D+00. 72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 1.17D+00 1.40D-01. 72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 1.23D-03 3.15D-03. 61 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 1.89D-07 3.71D-05. 15 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 2.37D-11 4.76D-07. 2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 3.68D-15 6.74D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 366 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 254.972 -10.234 170.430 0.492 -0.760 56.039 523.237 -12.371 405.161 2.298 -3.996 83.870 (Enter /mnt/data/applications/G09/g09/l716.exe) PT992.700S Tue Mar 6 00:42:21 2018 -18.81580 -18.76959 -14.01110 -10.04389 -9.95511 -9.95249 -9.94942 -9.94507 -9.94225 -9.93738 -9.93151 -9.92540 -9.92475 -9.92360 -9.91803 -1.01883 -0.93870 -0.87827 -0.78987 -0.77424 -0.72574 -0.69731 -0.68547 -0.63703 -0.59061 -0.58629 -0.55725 -0.51310 -0.49722 -0.48283 -0.46669 -0.44813 -0.42518 -0.41532 -0.40446 -0.40202 -0.39722 -0.38862 -0.38358 -0.37887 -0.35757 -0.34133 -0.32311 -0.32190 -0.31985 -0.31412 -0.28059 -0.25566 -0.24504 -0.24084 -0.21860 -0.21584 -0.12912 -0.07615 -0.06300 -0.02585 0.00994 0.03603 0.04117 0.07880 0.08661 0.10359 0.11284 0.12207 0.12498 0.13451 0.14057 0.14777 0.16309 0.17340 0.18790 0.19974 0.21602 0.21819 0.23093 0.23749 0.23823 0.24725 0.25863 0.26402 0.27622 0.27892 0.28722 0.29811 0.30434 0.31716 0.32032 0.33636 0.33785 0.34186 0.34578 0.35217 0.36295 0.36594 0.37245 0.38040 0.39168 0.39410 0.40869 0.41120 0.42172 0.42596 0.43536 0.43849 0.45160 0.46827 0.47856 0.50705 0.51700 0.53940 0.55684 0.57378 0.58161 0.59073 0.60286 0.61146 0.62109 0.64051 0.64947 0.65404 0.66390 0.72250 0.73908 0.74541 0.76224 0.77016 0.78095 0.81264 0.84758 0.87753 0.90185 0.91692 0.93331 0.94742 0.96399 0.96930 0.99811 1.00130 1.02328 1.08252 1.13025 1.13363 1.16846 1.19214 1.21082 1.26062 1.30142 1.38329 1.39522 1.46550 1.48202 1.55561 1.70618 22.24041 22.40630 22.46691 22.50734 22.55933 22.56914 22.61918 22.66114 22.67447 22.70657 22.73438 22.76930 31.53399 41.44781 41.52931 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 O O N C C C C C C C C C C C C H H H H H H H H H -0.428204 -0.249896 -0.018256 0.276227 0.369862 -0.053129 -0.364668 -0.299309 -0.301553 -0.254424 -0.221226 -0.223195 -0.390935 -0.312230 0.154055 0.228155 0.225299 0.265154 0.250826 0.233681 0.236239 0.243451 0.252687 0.381387 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C C C C C C C C -0.046816 -0.249896 -0.018256 0.276227 0.369862 -0.053129 -0.136512 -0.074011 -0.036399 -0.020743 0.029600 0.013044 -0.147484 -0.059543 0.154055 0.00000 -1.45251175e-01 -3.81771637e-02 -6.39957358e-02 2.54971687e+02 -1.02336729e+01 1.70430267e+02 4.91912081e-01 -7.60131090e-01 5.60386575e+01 -9.6751 -8.0261 -0.0009 -0.0004 -0.0003 1.5073 4.3264 63.0927 78.5135 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 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 3.4649 63.0892 78.5105 134.0030 156.3159 173.0928 227.1177 244.2500 277.5900 407.4983 424.3316 466.6394 492.2693 502.8932 530.0742 544.3166 565.1822 596.2395 629.7737 642.0278 699.6643 734.6688 772.9291 796.3259 805.8121 851.9095 853.4886 881.0383 891.8224 939.5758 963.0862 971.6238 995.7349 1002.1567 1010.3411 1029.4071 1053.0798 1091.7276 1147.3943 1179.6290 1218.1778 1228.4048 1251.8114 1260.8617 1318.8582 1334.4296 1339.4338 1379.1076 1384.8985 1432.6669 1451.9983 1506.1704 1545.0837 1574.3813 1620.2673 1625.3782 1646.7979 3128.1743 3130.8006 3136.3547 3149.5412 3161.2037 3164.3258 3168.5049 3175.9752 3526.1233 5.9924 5.1685 6.4019 3.2242 3.5229 4.1826 7.3814 7.3632 3.8840 5.1316 2.9670 3.0874 5.6360 6.0995 5.7147 2.5534 5.9322 1.6020 5.9602 2.6495 4.2815 5.6080 1.4106 2.7364 5.6588 1.2927 5.4350 1.7180 2.2254 4.6799 1.4129 1.3994 1.2251 1.2985 4.0787 2.1331 2.0389 2.4848 1.3458 1.2203 1.7381 1.4314 1.7008 2.4489 2.2506 1.5909 2.7874 3.2899 2.0926 2.7931 2.6222 3.4848 6.2790 6.4713 6.3232 8.1469 5.7501 1.0893 1.0889 1.0867 1.0892 1.0951 1.0949 1.0915 1.0997 1.0641 0.0000 0.0121 0.0232 0.0341 0.0507 0.0738 0.2243 0.2588 0.1763 0.5021 0.3148 0.3961 0.8047 0.9089 0.9461 0.4457 1.1165 0.3355 1.3928 0.6435 1.2349 1.7834 0.4965 1.0224 2.1649 0.5528 2.3326 0.7857 1.0428 2.4342 0.7721 0.7784 0.7157 0.7684 2.4530 1.3318 1.3322 1.7449 1.0439 1.0004 1.5197 1.2726 1.5703 2.2938 2.3065 1.6691 2.9464 3.6867 2.3647 3.3777 3.2572 4.6577 8.8317 9.4506 9.7805 12.6809 9.1877 6.2800 6.2884 6.2979 6.3660 6.4475 6.4596 6.4563 6.5352 7.7952 0.9317 0.5783 0.8644 1.7418 0.3312 5.4560 0.4832 1.5944 0.3189 7.4801 5.5157 0.6769 1.2429 33.4257 24.6247 37.1806 29.8285 80.8107 2.2148 20.5839 51.1835 0.1352 62.5361 5.3346 0.8000 37.9358 10.6939 12.7481 1.6061 2.7079 2.2975 1.2546 39.4338 11.8035 39.2954 77.0539 386.9848 62.7818 0.7911 2.3407 4.3990 6.0043 3.2552 32.4386 13.0857 7.2531 74.4753 29.2143 44.8270 21.1372 7.3299 13.1266 18.5235 2.0290 17.1228 333.3785 82.4088 19.5272 0.9835 1.0207 10.4645 14.8186 12.4258 13.2872 19.5829 62.3371 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.03 0.04 0.35 0.02 -0.05 -0.36 0.00 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 -0.08 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 -0.12 0.00 0.00 0.06 0.01 0.00 0.10 0.00 0.00 -0.15 0.01 0.00 0.11 0.00 0.00 -0.08 -0.02 0.03 0.14 0.00 0.00 0.01 0.01 -0.01 0.06 0.00 0.01 -0.20 0.00 0.00 0.07 0.01 -0.04 -0.46 0.01 0.00 0.15 0.01 0.00 0.15 0.00 0.00 -0.11 -0.05 0.08 0.50 -0.02 0.01 0.26 -0.02 -0.01 0.11 0.01 0.02 0.21 0.00 0.00 0.15 0.00 0.00 -0.12 0.00 0.00 -0.18 0.00 0.00 0.09 0.00 0.00 -0.24 0.00 0.00 -0.15 0.01 0.00 0.24 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.15 0.00 0.00 0.00 -0.01 -0.01 -0.13 0.00 0.00 0.06 0.00 0.01 -0.45 0.00 0.00 -0.20 0.01 -0.01 0.42 0.01 0.01 -0.08 0.00 0.00 -0.22 0.01 0.00 0.26 0.00 0.00 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