Gaussian 09 GINC-KIMIK2031 CBGUSER 000269078 EM64L-G09RevD.01 28-Feb-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 313.0496699999998 0 1 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10329.inp" -scrdir="/scratch/" chk=000269078.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000269078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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 R26 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 11 3 24 8 5 6 9 7 10 8 11 8 12 13 17 15 18 14 16 19 14 20 21 16 22 23 2.1131 1.385 1.0189 1.2999 1.4722 1.4423 1.3823 1.4302 1.3842 1.495 1.3796 1.4901 1.3833 1.4092 1.0883 1.4099 1.087 1.4092 1.4099 1.0909 1.3905 1.0902 1.0929 1.3928 1.0897 1.0895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 2 5 5 6 4 4 7 4 4 8 5 5 8 3 3 6 4 4 13 5 5 15 1 1 6 7 7 16 9 9 14 11 11 13 10 10 16 12 12 15 2 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 16 16 16 24 8 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 17 17 15 18 18 6 14 14 16 19 19 14 20 20 13 21 21 16 22 22 15 23 23 102.2366 114.3474 108.848 129.8455 121.3065 108.1316 131.2294 120.639 107.969 118.964 133.067 109.1038 120.8814 130.0148 123.1456 130.9068 105.9476 118.4865 121.1225 120.391 118.2506 121.3781 120.3713 124.885 115.239 119.876 118.2045 120.9886 120.807 120.7827 119.3561 119.8611 120.5843 119.7886 119.6271 121.0624 119.0609 119.8767 120.9621 119.0894 119.9485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 24 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 5 5 18 18 1 1 6 6 7 7 19 19 9 9 20 20 10 10 22 22 2 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 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 3 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 16 8 6 7 7 10 7 10 8 11 8 11 13 17 13 17 8 12 8 12 15 18 15 18 3 7 3 7 1 14 1 14 3 6 3 6 16 19 16 19 14 20 14 20 16 22 16 22 13 21 13 21 15 23 15 23 11 21 11 21 12 23 12 23 179.9864 -179.9898 -0.0039 0.0009 179.9993 -179.9977 0.0006 -0.0012 -179.9958 179.9976 0.003 179.9963 -0.0049 -0.0022 179.9966 -0.0003 179.9979 -179.9988 -0.0007 -179.9969 0.004 0.0013 -179.9978 179.9899 0.001 -0.0166 179.9945 179.9918 -0.002 -0.0011 -179.995 -179.9881 -0.0004 0.0139 -179.9984 -0.0009 179.9994 179.9968 -0.0029 0.0005 -179.9986 -179.9984 0.0026 -0.0003 179.9998 179.9988 -0.0011 -179.994 0.006 0.0004 -179.9996 0.0018 -179.9983 -179.9984 0.0014 0.0004 -179.9996 179.9995 -0.0005 -0.0012 179.9989 179.9987 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 140 144 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= 6216 NPrTT= 31971 LenC2= 5834 LenP2D= 20223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.17D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 140 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01062 0.01493 0.01494 0.01520 0.01607 0.01705 0.01730 0.01805 0.02028 0.02042 0.02075 0.02081 0.02094 0.02101 0.02131 0.02159 0.02173 0.02192 0.02205 0.02226 0.03016 0.13269 0.14144 0.15908 0.16000 0.16000 0.16000 0.16002 0.16012 0.16763 0.21541 0.22018 0.22114 0.22655 0.23595 0.24176 0.24591 0.24997 0.25090 0.25288 0.30396 0.31397 0.33024 0.34468 0.34556 0.34758 0.34820 0.34860 0.34945 0.35061 0.35286 0.36090 0.38198 0.41079 0.41290 0.42453 0.43270 0.45230 0.45755 0.46274 0.46895 0.47260 0.47875 0.48919 0.54130 0.71296 RFO step: Lambda=-2.83340868D-06. 1 2 3 0.00102399 0.00000115 0.00000000 0.00000116 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 4.06630 2.75032 1.87433 2.50424 2.78918 2.72127 2.65536 2.70495 2.65935 2.82042 2.66606 2.80526 2.66748 2.67213 2.06871 2.67688 2.07013 2.68162 2.67759 2.06101 2.67245 2.06961 2.06657 2.67746 2.07045 2.07017 1.78297 1.94309 1.89404 2.26736 2.12178 1.90028 2.27580 2.10711 1.87603 2.07376 2.33339 1.88299 2.10419 2.29600 2.11240 2.29936 1.87143 2.07068 2.11065 2.10186 2.07072 2.11403 2.09843 2.16241 2.03006 2.09072 2.06723 2.10207 2.11388 2.10702 2.09928 2.07689 2.10241 2.09013 2.09064 2.10639 2.08947 2.08732 2.11073 2.08615 2.08631 -3.14157 3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00000 0.00002 -3.14159 -3.14158 0.00000 0.00000 3.14159 3.14158 0.00000 -0.00002 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00006 0.00021 0.00000 -0.00069 0.00009 0.00004 -0.00017 0.00014 -0.00018 0.00012 -0.00045 0.00031 -0.00013 0.00027 -0.00001 0.00014 -0.00001 0.00019 0.00021 -0.00005 -0.00021 -0.00002 0.00003 -0.00020 0.00000 -0.00001 -0.00037 0.00012 0.00006 0.00000 -0.00007 -0.00008 0.00006 0.00002 0.00009 0.00013 -0.00021 0.00008 -0.00001 -0.00007 -0.00018 0.00033 -0.00015 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00012 0.00012 0.00000 -0.00001 0.00001 0.00000 -0.00005 0.00000 0.00005 -0.00001 0.00006 -0.00006 0.00001 -0.00001 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00034 0.00032 -0.00017 0.00006 0.00005 -0.00012 -0.00006 -0.00012 0.00015 -0.00009 -0.00006 -0.00012 -0.00005 -0.00006 0.00000 -0.00008 -0.00004 -0.00008 0.00003 -0.00010 -0.00003 -0.00001 -0.00011 -0.00004 -0.00004 -0.00007 -0.00018 0.00006 -0.00006 0.00000 -0.00007 0.00010 -0.00003 -0.00008 0.00002 0.00007 0.00010 0.00004 -0.00014 0.00019 -0.00017 -0.00001 0.00000 -0.00005 0.00005 -0.00001 -0.00008 0.00009 0.00006 0.00001 -0.00007 0.00000 -0.00006 0.00006 -0.00002 0.00003 0.00000 0.00008 0.00006 -0.00014 0.00003 0.00006 -0.00009 -0.00003 0.00005 -0.00003 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 0.00000 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 -0.00047 0.00088 0.00015 -0.00110 0.00028 0.00005 -0.00040 0.00035 -0.00044 0.00044 -0.00102 0.00097 -0.00031 0.00064 -0.00004 0.00031 -0.00008 0.00039 0.00044 -0.00015 -0.00047 -0.00006 0.00008 -0.00047 -0.00001 -0.00006 -0.00252 0.00050 0.00023 0.00004 -0.00027 -0.00036 0.00027 0.00008 0.00032 0.00044 -0.00076 0.00042 -0.00007 -0.00035 -0.00076 0.00138 -0.00062 0.00007 -0.00023 0.00016 -0.00003 -0.00007 0.00010 -0.00048 0.00058 -0.00010 -0.00001 0.00000 0.00001 -0.00016 -0.00003 0.00019 0.00002 0.00044 -0.00046 0.00005 -0.00002 -0.00003 -0.00001 0.00011 -0.00010 -0.00004 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00042 0.00123 0.00047 -0.00126 0.00034 0.00010 -0.00051 0.00029 -0.00056 0.00059 -0.00111 0.00091 -0.00043 0.00059 -0.00010 0.00030 -0.00015 0.00035 0.00036 -0.00012 -0.00057 -0.00009 0.00006 -0.00059 -0.00005 -0.00010 -0.00260 0.00032 0.00030 -0.00002 -0.00027 -0.00042 0.00037 0.00005 0.00024 0.00046 -0.00070 0.00052 -0.00003 -0.00049 -0.00057 0.00121 -0.00064 0.00007 -0.00028 0.00021 -0.00005 -0.00014 0.00019 -0.00042 0.00059 -0.00017 -0.00001 -0.00006 0.00007 -0.00018 -0.00001 0.00019 0.00010 0.00050 -0.00060 0.00008 0.00004 -0.00012 -0.00004 0.00016 -0.00012 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 4.06589 2.75155 1.87480 2.50297 2.78952 2.72137 2.65485 2.70524 2.65879 2.82101 2.66495 2.80617 2.66705 2.67272 2.06861 2.67718 2.06997 2.68198 2.67795 2.06090 2.67188 2.06952 2.06663 2.67688 2.07040 2.07008 1.78037 1.94341 1.89434 2.26734 2.12151 1.89985 2.27617 2.10716 1.87627 2.07422 2.33269 1.88351 2.10416 2.29551 2.11183 2.30056 1.87080 2.07075 2.11036 2.10207 2.07067 2.11389 2.09862 2.16199 2.03065 2.09055 2.06722 2.10201 2.11395 2.10683 2.09927 2.07708 2.10251 2.09064 2.09003 2.10647 2.08951 2.08720 2.11069 2.08631 2.08619 3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 3.14158 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000687 0.000113 0.008716 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.570107e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 3 4 4 4 5 5 6 6 7 7 9 9 10 10 11 12 12 13 13 14 15 15 16 11 3 24 8 5 6 9 7 10 8 11 8 12 13 17 15 18 14 16 19 14 20 21 16 22 23 2.1518 1.4554 0.9919 1.3252 1.476 1.44 1.4052 1.4314 1.4073 1.4925 1.4108 1.4845 1.4116 1.414 1.0947 1.4165 1.0955 1.4191 1.4169 1.0906 1.4142 1.0952 1.0936 1.4169 1.0956 1.0955 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 3 2 5 5 6 4 4 7 4 4 8 5 5 8 3 3 6 4 4 13 5 5 15 1 1 6 7 7 16 9 9 14 11 11 13 10 10 16 12 12 15 2 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 16 16 16 24 8 6 9 9 7 10 10 8 11 11 8 12 12 6 7 7 13 17 17 15 18 18 6 14 14 16 19 19 14 20 20 13 21 21 16 22 22 15 23 23 102.1568 111.331 108.5207 129.9102 121.569 108.8778 130.3938 120.7284 107.4887 118.8177 133.6935 107.8875 120.5612 131.5514 121.0313 131.7434 107.2252 118.6413 120.9312 120.4275 118.6436 121.1251 120.2313 123.8968 116.3139 119.7893 118.4436 120.44 121.1164 120.7233 120.2798 118.9969 120.4594 119.7559 119.7847 120.6875 119.7177 119.5948 120.9357 119.5274 119.5368 -DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 24 2 2 6 6 9 9 5 5 9 9 5 5 6 6 4 4 10 10 4 4 7 7 4 4 11 11 4 4 8 8 5 5 12 12 5 5 8 8 4 4 17 17 5 5 18 18 1 1 6 6 7 7 19 19 9 9 20 20 10 10 22 2 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 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 3 8 8 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 8 8 8 8 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 16 16 16 16 14 14 14 14 16 16 16 8 6 7 7 10 7 10 8 11 8 11 13 17 13 17 8 12 8 12 15 18 15 18 3 7 3 7 1 14 1 14 3 6 3 6 16 19 16 19 14 20 14 20 16 22 16 22 13 21 13 21 15 23 15 23 11 21 11 21 12 23 12 180.0011 -180.0005 0.0006 -0.0001 -180.0 179.9999 0.0 0.0002 179.9998 180.0002 -0.0002 -179.9999 0.0003 0.0001 180.0002 -0.0001 -179.9999 -180.0002 0.0 179.9998 -0.0002 -0.0001 179.9999 -179.9994 -0.0002 0.0011 -179.9997 -179.9994 0.0002 0.0 -180.0004 179.9993 0.0002 -0.001 180.0 0.0001 -180.0 180.0003 0.0003 0.0001 -180.0 -180.0001 -0.0002 0.0001 -180.0 180.0001 0.0001 -180.0005 -0.0005 0.0 179.9999 -0.0001 -180.0001 179.9999 -0.0001 -0.0001 -180.0001 -180.0 0.0 0.0 -179.9999 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 313.0496699999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.630284 0.000000 3.357157 1.384996 0.000000 4.446666 4.605558 3.616539 0.000000 5.469686 4.227482 3.652364 1.472179 0.000000 3.114922 3.680346 2.459649 1.442292 2.370533 0.000000 5.108854 2.849896 2.539104 2.350163 1.430201 2.383212 0.000000 3.665473 2.256633 1.299895 2.376054 2.379277 1.495000 1.490131 0.000000 4.936464 5.947145 4.867228 1.382329 2.585714 2.462312 3.703420 3.694602 0.000000 6.841317 5.274801 4.916085 2.601774 1.384156 3.730051 2.445221 3.692752 3.270189 0.000000 2.113064 4.518392 3.148814 2.431155 3.667224 1.379568 3.749542 2.637222 2.828761 4.972404 0.000000 6.259063 2.902130 3.231733 3.666129 2.447463 3.744443 1.383348 2.604804 4.966950 2.845628 5.090886 0.000000 4.332308 6.484178 5.229585 2.398958 3.820745 2.803910 4.701369 4.273037 1.409234 4.658863 2.431763 6.051196 0.000000 2.998383 5.891582 4.537661 2.780260 4.234912 2.413685 4.720812 3.870396 2.434185 5.349333 1.409208 6.103055 1.390525 0.000000 7.739215 5.281988 5.292950 3.827462 2.398126 4.712685 2.780382 4.251664 4.656188 1.409870 6.049725 2.438928 6.025902 6.607721 0.000000 7.494858 4.290565 4.615727 4.233321 2.783809 4.719044 2.396892 3.837890 5.341149 2.440101 6.098512 1.409911 6.604465 6.920744 1.392818 0.000000 6.023764 6.740917 5.769789 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44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03531 0.96056 0.96718 0.82058 1.04968 0.67235 0.45097 0.84335 0.03273 0.01639 0.03238 1.13246 0.85927 0.96099 0.93975 1.08378 0.99436 1.31885 0.33621 0.24402 0.52394 1.16005 0.82985 0.92176 0.77215 0.97216 0.96989 0.87205 0.09003 0.12163 0.27779 1.17433 0.81369 0.75648 0.43233 0.91356 0.92512 0.77947 -0.14446 -0.16461 0.22066 1.17431 0.81369 0.75541 0.42688 0.91821 0.92980 0.77791 -0.07234 -0.16136 0.21533 1.17430 0.81372 0.75155 0.44027 0.91885 0.89971 0.80559 -0.21268 -0.09425 0.19422 1.17430 0.81375 0.75238 0.43407 0.92430 0.90750 0.79556 -0.08082 -0.19538 0.22596 1.17433 0.81373 0.76613 0.36313 0.91308 0.87807 0.80437 0.33995 0.03065 0.21242 1.17431 0.81402 0.74970 0.54889 0.92609 0.94867 0.76891 0.11122 0.16387 0.23801 1.17432 0.81400 0.75004 0.54557 0.92317 0.95040 0.76744 0.04868 0.19740 0.23804 1.17444 0.81385 0.73396 0.78868 0.92077 0.83038 0.81030 0.05368 0.10160 0.28516 1.17435 0.81395 0.75426 0.56412 0.92327 0.96803 0.73954 0.03025 0.22654 0.22354 1.17439 0.81409 0.75796 0.50379 0.92643 0.93588 0.75514 0.02513 0.09869 0.23980 1.17438 0.81405 0.75780 0.49757 0.94837 0.90439 0.77126 0.17945 -0.08163 0.22040 1.17440 0.81410 0.75744 0.51149 0.93009 0.93490 0.75027 0.07039 0.05119 0.23990 1.17438 0.81410 0.75460 0.51937 0.94310 0.91981 0.75805 0.14965 -0.03572 0.24470 0.51876 0.22426 0.51973 0.22715 0.51288 0.18684 0.51725 0.24388 0.51414 0.23524 0.51853 0.24838 0.51837 0.24528 0.46771 0.13905 -1.4730 -0.8646 0.0006 1.7080 -97.5945 -84.9235 -112.0512 -4.4434 0.0004 0.0010 0.5953 13.2662 -13.8615 -4.4434 0.0004 0.0010 -166.5064 -41.2118 -0.0406 -53.5809 -48.6822 -0.0168 -49.0555 -25.8589 0.0044 -0.0044 -3699.8841 -1554.3196 -138.7783 -343.7652 -0.0158 -348.4736 0.0821 -0.0432 0.0448 -913.4252 -749.3387 -392.2616 -0.0083 -0.0271 -115.2452 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0496699999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687539 0.000000 3.341983 1.455407 0.000000 4.495775 4.633631 3.619234 0.000000 5.511926 4.233626 3.661033 1.475970 0.000000 3.163342 3.718402 2.454154 1.440034 2.366954 0.000000 5.155730 2.853763 2.565019 2.365275 1.431399 2.396550 0.000000 3.709870 2.297275 1.325186 2.364962 2.357519 1.492504 1.484480 0.000000 5.004323 6.001122 4.888651 1.405156 2.610405 2.483312 3.739643 3.708716 0.000000 6.905460 5.298959 4.955340 2.617430 1.407266 3.746489 2.467357 3.697360 3.289467 0.000000 2.151795 4.586675 3.152354 2.454116 3.694460 1.410816 3.793762 2.669670 2.855983 5.015485 0.000000 6.335699 2.916123 3.303756 3.704360 2.469033 3.788826 1.411568 2.641209 5.022079 2.868197 5.166991 0.000000 4.410885 6.555266 5.253090 2.424607 3.848653 2.836865 4.745403 4.301063 1.414030 4.684034 2.459329 6.118101 0.000000 3.057959 5.966053 4.550663 2.810114 4.268551 2.448138 4.769847 3.904086 2.458194 5.391291 1.419055 6.180905 1.414199 0.000000 7.818857 5.318176 5.361932 3.855206 2.428611 4.746453 2.817729 4.278798 4.685584 1.416542 6.111662 2.465605 6.063115 6.665157 0.000000 7.575113 4.312702 4.689934 4.271061 2.814275 4.761193 2.430109 3.871183 5.389995 2.462247 6.171965 1.416918 6.662836 6.993954 1.416852 0.000000 6.098495 6.789901 5.795821 2.180413 2.921201 3.478395 4.262920 4.542490 1.094713 3.109323 3.950693 5.385794 2.183070 3.450403 4.516868 5.471812 0.000000 7.418407 6.319732 5.845423 2.935925 2.184990 4.280716 3.466648 4.540996 3.118258 1.095463 5.385483 3.963629 4.522630 5.479393 2.183858 3.453900 2.582942 0.000000 6.444598 2.314869 3.164971 4.541942 3.459458 4.331596 2.177606 2.953700 5.914959 3.958832 5.617654 1.090641 6.899170 6.778434 3.457811 2.189604 6.376212 5.054269 0.000000 5.219679 7.650183 6.340026 3.422930 4.774320 3.931836 5.778746 5.394725 2.181889 5.430481 3.443345 7.126220 1.095191 2.168183 6.840979 7.569407 2.520667 5.079025 7.946873 0.000000 3.075781 6.742285 5.293292 3.903653 5.360798 3.437349 5.808130 4.828820 3.444909 6.478140 2.179454 7.214483 2.175394 1.093580 7.758579 8.071579 4.348399 6.525667 7.755120 2.488350 0.000000 8.883716 6.351566 6.453190 4.777727 3.423519 5.779159 3.913286 5.372790 5.427445 2.178477 7.116921 3.452092 6.835922 7.567414 1.095637 2.177429 5.068067 2.511240 4.356721 7.515031 8.655641 0.000000 8.503504 4.823958 5.453100 5.365266 3.909685 5.800680 3.424570 4.797008 6.478586 3.449072 7.208318 2.176636 7.758131 8.073881 2.176678 1.095489 6.519494 4.350796 2.520515 8.659435 9.146609 2.498005 0.000000 4.679019 0.991852 1.926127 5.441322 5.174641 4.372146 3.823182 3.076423 6.766598 6.279823 5.016812 3.885506 7.179191 6.431929 6.305394 5.264942 7.618362 7.288776 3.183656 8.265519 7.094739 7.331334 5.703109 0.000000 0.7065090 0.2266897 0.1716229 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 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 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= 6216 NPrTT= 31971 LenC2= 5832 LenP2D= 20154. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.27D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -640.521558139995 -640.537942003545 -0.016383863550 -640.640108801623 -0.102166798079 -640.412402624730 0.227706176893 -640.690585856238 -0.278183231508 -640.707172217331 -0.016586361093 -640.708582010626 -0.001409793295 -640.708658490310 -0.000076479684 -640.708668911641 -0.000010421331 -640.708672148686 -0.000003237045 -640.708672507042 -0.000000358356 -640.708672544996 -0.000000037953 -640.708672549229 -0.000000004234 -640.708672549611 -0.000000000382 -640.708672549628 -0.000000000018 -640.708672549618 0.000000000010 -640.708672550 16 6.302269466679e+02 -3.392897888764e+03 1.169005904271e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -5.79525569e-01 -3.40170904e-01 2.22595322e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.004904009 0.011874796 0.000000331 -0.019975323 0.041749608 0.000009074 0.039941626 0.000643567 0.000003291 -0.008826479 0.012789500 0.000002937 0.014488194 0.013813240 -0.000000878 -0.022246987 0.003286387 -0.000014806 0.017888199 0.001208588 -0.000003342 -0.008532874 -0.031669673 0.000013889 0.004346848 -0.010951519 0.000002971 -0.005316366 -0.008569320 0.000002056 0.014827823 0.002222561 -0.000002265 -0.015452595 0.011265734 -0.000002197 -0.002217068 -0.015001152 0.000002043 0.013870270 0.003381596 0.000001690 -0.003084324 -0.014742715 0.000000890 -0.008294787 0.011200668 -0.000000640 -0.001674542 -0.004017869 -0.000001939 0.000799273 -0.005591760 -0.000000620 -0.000113741 -0.000384402 -0.000001025 0.003023601 -0.002046593 0.000000886 0.000538755 0.000215041 -0.000000796 -0.003504598 -0.002363184 -0.000000501 -0.004147770 0.000536171 0.000000231 -0.011241146 -0.018849270 -0.000011281 0.041749608 0.011002283 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.716648319819 -640.716672207601 -0.000023887782 -640.716660558429 0.000011649172 -640.716675777880 -0.000015219451 -640.716676176305 -0.000000398425 -640.716676351443 -0.000000175138 -640.716676360789 -0.000000009347 -640.716676361339 -0.000000000550 -640.716676361442 -0.000000000103 -640.716676361486 -0.000000000044 -640.716676361490 -0.000000000004 -640.716676361 11 6.296152735877e+02 -3.374583212870e+03 1.160220916004e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=127020877. IVT= 114709 IEndB= 114709 NGot= 939524096 MDV= 815323007 LenX= 815323007 LenY= 815291237 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.817561 -14.063807 -9.963078 -9.959532 -9.936442 -9.930204 -9.925533 -9.924598 -9.923358 -9.923048 -9.920322 -9.918999 -9.918317 -9.914919 -9.914585 -0.998005 -0.837970 -0.791228 -0.783280 -0.733067 -0.706052 -0.689006 -0.663765 -0.634785 -0.601892 -0.579418 -0.547147 -0.524153 -0.518270 -0.483594 -0.457215 -0.450181 -0.432216 -0.415880 -0.399692 -0.390672 -0.390154 -0.383160 -0.379727 -0.373134 -0.347950 -0.334790 -0.332304 -0.331261 -0.310206 -0.302987 -0.280130 -0.275153 -0.250922 -0.246878 -0.223713 -0.215895 -0.211016 -0.207404 -0.106910 -0.071607 -0.066083 -0.042628 -0.013055 0.005343 0.011404 0.040825 0.050428 0.050498 0.077127 0.092121 0.102292 0.104068 0.120925 0.122307 0.123745 0.134022 0.149994 0.168473 0.172332 0.192339 0.196040 0.204428 0.213865 0.234626 0.236622 0.254039 0.257335 0.264193 0.278098 0.279571 0.282737 0.302435 0.315102 0.316559 0.318533 0.325628 0.342638 0.344346 0.360835 0.363080 0.365501 0.368611 0.375437 0.376027 0.387407 0.392607 0.398585 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1.624920 1.394616 1.500737 1.080760 1.474115 1.476886 1.322109 1.458045 1.450270 1.415142 0.971819 1.462975 1.320040 1.334139 1.058990 1.523407 1.110811 1.123139 1.222919 1.472676 1.195121 1.725317 1.381320 1.303237 1.491829 1.501587 1.999370 1.680481 1.357632 0.390674 0.211736 1.315597 1.202528 1.235986 1.847901 1.268119 1.846274 1.207244 1.271315 1.166380 1.346034 1.344090 1.431001 1.431452 1.513168 1.061705 1.231218 1.553110 1.320140 1.260924 1.510861 1.608408 1.600682 1.295043 1.347766 1.932558 1.330985 1.720732 1.574796 1.372797 1.991601 1.443898 2.096394 1.457407 2.114885 1.747204 1.483689 2.045113 1.535350 2.239768 2.410697 1.800277 1.937876 1.540766 2.209030 1.553269 2.012737 1.893047 1.966596 1.499913 2.046659 2.143857 1.579756 1.591636 2.220680 1.808857 2.022425 1.994914 2.877324 2.420155 2.721871 2.980025 2.803344 2.856998 2.375865 2.639054 2.705103 2.436702 1.181658 2.271491 2.384481 2.342719 2.978983 2.853895 2.909251 2.738010 2.637585 2.861254 2.878772 2.900643 2.578660 2.813639 2.523802 2.443504 2.770078 2.576174 2.582944 2.934188 2.798158 2.882734 2.891243 2.793630 2.720510 2.880380 3.326159 2.906970 3.820157 4.549189 2.933632 57.404514 57.405088 57.410096 57.395365 57.396518 57.403524 57.412376 57.394085 57.400002 57.389038 57.391854 57.382157 57.380133 80.059058 105.851211 6.296152735877D+02 PT1023.300S 2018-02-28T19:35:29.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 I O N C C C C C C C C C C C C C H H H H H H H H 0.118529 -0.393608 0.012650 0.293433 0.222140 0.308727 0.248367 -0.295860 -0.443685 -0.409053 -0.512807 -0.417852 -0.231298 -0.186021 -0.234156 -0.242049 0.256976 0.253122 0.300282 0.238866 0.250621 0.233086 0.236352 0.393236 0.00000 -9.93020 -9.92553 -9.92460 -9.92336 -9.92305 -9.92032 -9.91900 -9.91832 -9.91492 -9.91458 -0.99800 -0.83797 -0.79123 -0.78328 -0.73307 -0.70605 -0.68901 -0.66376 -0.63479 -0.60189 -0.57942 -0.54715 -0.52415 -0.51827 -0.48359 -0.45722 -0.45018 -0.43222 -0.41588 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1.35911 1.40558 1.47556 1.48792 1.59373 13.55088 22.23779 22.44172 22.51157 22.56070 22.58542 22.60314 22.63010 22.66352 22.70265 22.71899 22.72844 22.78107 22.80181 31.49987 41.42974 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81756 -14.06381 -9.96308 -9.95953 -9.93644 -9.93020 -9.92553 -9.92460 -9.92336 -9.92305 -9.92032 -9.91900 -9.91832 -9.91492 -9.91458 -0.99800 -0.83797 -0.79123 -0.78328 -0.73307 -0.70605 -0.68901 -0.66376 -0.63479 -0.60189 -0.57942 -0.54715 -0.52415 -0.51827 -0.48359 -0.45722 -0.45018 -0.43222 -0.41588 -0.39969 -0.39067 -0.39015 -0.38316 -0.37973 -0.37313 -0.34795 -0.33479 -0.33230 -0.33126 -0.31021 -0.30299 -0.28013 -0.27515 -0.25092 -0.24688 -0.22371 -0.21589 -0.21102 -0.20740 -0.10691 -0.07161 -0.06608 -0.04263 -0.01305 0.00534 0.01140 0.04083 0.05043 0.05050 0.07713 0.09212 0.10229 0.10407 0.12093 0.12231 0.12375 0.13402 0.14999 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0.73564 0.78255 0.90296 0.81687 0.80220 0.06359 0.11385 0.28141 1.17439 0.81398 0.75561 0.56959 0.90980 0.96671 0.73282 0.03184 0.22121 0.22464 1.17442 0.81412 0.75794 0.51712 0.92225 0.92693 0.75113 0.02040 0.10016 0.24316 1.17441 0.81408 0.75794 0.51343 0.94583 0.89410 0.76719 0.17374 -0.07902 0.22620 1.17443 0.81412 0.75753 0.52635 0.92598 0.92622 0.74396 0.06808 0.05132 0.24268 1.17441 0.81413 0.75451 0.53131 0.93852 0.91016 0.75405 0.14281 -0.03225 0.24923 0.51562 0.23200 0.51598 0.23692 0.51200 0.18644 0.51461 0.24890 0.51327 0.23748 0.51555 0.25378 0.51532 0.25211 0.48275 0.13495 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 I O N C C C C C C C C C C C C C H H H H H H H H 0.116114 -0.409673 -0.020382 0.254074 0.207927 0.281346 0.265714 -0.236841 -0.420370 -0.399115 -0.487448 -0.400590 -0.227619 -0.187908 -0.230665 -0.236885 0.252378 0.247099 0.301561 0.236489 0.249254 0.230670 0.232574 0.382296 0.00000 -5.58609737e-01 -5.04083196e-01 -3.22952553e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4198 -1.2813 -0.0001 1.9125 -96.4657 -85.8968 -112.6286 -4.3080 0.0006 -0.0012 1.8646 12.4336 -14.2982 -4.3080 0.0006 -0.0012 -170.6822 -49.1332 -0.0667 -53.6133 -50.5158 -0.0195 -50.0594 -26.9992 -0.0193 -0.0015 -3750.8635 -1605.5393 -139.9858 -353.4440 -0.0965 -356.9691 -0.0233 -0.1266 -0.0104 -924.5432 -765.9677 -401.6063 -0.0111 -0.0318 -118.1263 0 -640.7166764 4.669E-9 2.37E-4 1.3863094,9.2440747,-10.6303841,-3.202915,0.000477,-0.0008941 C01 [X(C13H8I1N1O1)] -0.5586097 -0.5040832 -0.0000323 @ -0.000088815 -0.000018901 -0.000000135 -0.000423305 0.000104061 -0.000000206 0.000240639 -0.000741406 0.000000077 0.000092073 -0.000104757 -0.000000307 -0.000258819 -0.000350478 0.000000037 0.000551206 -0.000185338 0.000001072 -0.000251138 -0.000189049 0.000000593 0.000111315 0.001202602 -0.000001391 -0.000314088 0.000136519 -0.000000281 0.000254221 0.000062422 -0.000000108 -0.000463040 0.000244945 0.000000225 0.000279562 0.000171474 0.000000067 0.000446770 0.000179441 0.000000068 -0.000081629 -0.000265409 -0.000000150 -0.000172788 0.000246655 -0.000000073 -0.000122667 -0.000324024 -0.000000007 -0.000012049 0.000017623 0.000000142 0.000007196 0.000011955 0.000000070 -0.000000712 -0.000054506 0.000000055 -0.000021872 0.000008564 -0.000000045 0.000032686 -0.000046486 0.000000016 0.000007355 -0.000015107 0.000000031 0.000010136 -0.000022965 -0.000000065 0.000177763 -0.000067834 0.000000316 313.0496699999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000269078 EM64L-G09RevD.01 28-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C13H8INO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.0496699999998 0 1 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10742.inp" -scrdir="/scratch/" chk=000269078-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000269078 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 127 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 126.9004000 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 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| 0.001231 0.000247 0.013500 0.002970 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.097292e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 944.0303054917 177 411 177 54 54 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 313.0496699999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.687539 0.000000 3.341983 1.455407 0.000000 4.495776 4.633631 3.619235 0.000000 5.511926 4.233626 3.661033 1.475970 0.000000 3.163342 3.718401 2.454154 1.440034 2.366954 0.000000 5.155730 2.853764 2.565019 2.365275 1.431399 2.396550 0.000000 3.709870 2.297275 1.325186 2.364962 2.357519 1.492503 1.484481 0.000000 5.004324 6.001122 4.888651 1.405156 2.610405 2.483313 3.739643 3.708716 0.000000 6.905461 5.298960 4.955340 2.617431 1.407267 3.746489 2.467358 3.697361 3.289467 0.000000 2.151795 4.586675 3.152354 2.454116 3.694460 1.410816 3.793762 2.669669 2.855982 5.015485 0.000000 6.335699 2.916123 3.303755 3.704360 2.469033 3.788825 1.411568 2.641209 5.022079 2.868198 5.166991 0.000000 4.410885 6.555267 5.253090 2.424607 3.848652 2.836866 4.745403 4.301063 1.414030 4.684035 2.459330 6.118101 0.000000 3.057960 5.966053 4.550664 2.810114 4.268552 2.448139 4.769848 3.904086 2.458194 5.391292 1.419055 6.180905 1.414199 0.000000 7.818856 5.318176 5.361932 3.855206 2.428610 4.746453 2.817728 4.278798 4.685583 1.416541 6.111662 2.465605 6.063114 6.665157 0.000000 7.575114 4.312703 4.689934 4.271061 2.814276 4.761194 2.430110 3.871184 5.389995 2.462247 6.171966 1.416919 6.662837 6.993955 1.416853 0.000000 6.098496 6.789901 5.795821 2.180413 2.921201 3.478395 4.262920 4.542490 1.094713 3.109323 3.950693 5.385793 2.183070 3.450403 4.516868 5.471813 0.000000 7.418407 6.319733 5.845423 2.935925 2.184990 4.280716 3.466649 4.540996 3.118257 1.095463 5.385483 3.963630 4.522629 5.479393 2.183859 3.453901 2.582941 0.000000 6.444598 2.314870 3.164971 4.541941 3.459458 4.331595 2.177606 2.953700 5.914959 3.958833 5.617654 1.090641 6.899170 6.778434 3.457811 2.189604 6.376212 5.054270 0.000000 5.219680 7.650183 6.340027 3.422930 4.774319 3.931837 5.778746 5.394725 2.181889 5.430481 3.443345 7.126220 1.095191 2.168183 6.840979 7.569407 2.520667 5.079025 7.946873 0.000000 3.075782 6.742286 5.293292 3.903654 5.360798 3.437349 5.808131 4.828820 3.444909 6.478140 2.179455 7.214483 2.175395 1.093580 7.758579 8.071580 4.348399 6.525667 7.755120 2.488350 0.000000 8.883716 6.351566 6.453190 4.777727 3.423520 5.779159 3.913286 5.372790 5.427445 2.178477 7.116921 3.452093 6.835922 7.567414 1.095638 2.177429 5.068067 2.511240 4.356721 7.515030 8.655641 0.000000 8.503505 4.823958 5.453100 5.365267 3.909685 5.800680 3.424570 4.797009 6.478586 3.449073 7.208317 2.176636 7.758131 8.073881 2.176679 1.095488 6.519494 4.350797 2.520515 8.659435 9.146610 2.498005 0.000000 4.679018 0.991851 1.926127 5.441321 5.174641 4.372145 3.823182 3.076422 6.766598 6.279824 5.016812 3.885506 7.179191 6.431929 6.305394 5.264942 7.618361 7.288776 3.183655 8.265520 7.094739 7.331334 5.703109 0.000000 C13H8INO 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 0 313.0496699999998 AuxInfo=1/0/N:15,16,13,10,12,9,14,5,4,7,11,6,8,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.2/rA:24ION2C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;s2;;s4;s4;s5;s3s6s7;s4;s5;s1s6;s7;s9;s11s13;s10;s12s15;s9;s10;s12;s13;s14;s15;s16;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.7065089 0.2266897 0.1716229 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= 6216 NPrTT= 31971 LenC2= 5832 LenP2D= 20154. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 177 RedAO= T EigKep= 1.27D-04 NBF= 177 NBsUse= 177 1.00D-06 EigRej= -1.00D+00 NBFU= 177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 173 173 173 173 173 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -640.540365104039 -640.533135296268 0.007229807771 -640.648487213107 -0.115351916839 -640.677610005112 -0.029122792005 -640.712180287858 -0.034570282746 -640.715369854987 -0.003189567129 -640.716552840612 -0.001182985625 -640.716604028125 -0.000051187513 -640.716618196834 -0.000014168708 -640.716619266332 -0.000001069498 -640.716619329207 -0.000000062875 -640.716619341840 -0.000000012633 -640.716619343152 -0.000000001312 -640.716619343224 -0.000000000072 -640.716619343223 0.000000000001 -640.716619343233 -0.000000000010 -640.716619343 16 6.296152632743e+02 -3.374583255004e+03 1.160221066894e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=127021165. IVT= 114997 IEndB= 114997 NGot= 939524096 MDV= 815322719 LenX= 815322719 LenY= 815290949 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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= 939523675 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=126913587. 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= 15753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 73 vectors produced by pass 0 Test12= 8.86D-15 1.33D-09 XBig12= 7.99D+02 1.29D+01. AX will form 73 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 8.86D-15 1.33D-09 XBig12= 1.68D+02 2.49D+00. 72 vectors produced by pass 2 Test12= 8.86D-15 1.33D-09 XBig12= 1.40D+00 2.77D-01. 72 vectors produced by pass 3 Test12= 8.86D-15 1.33D-09 XBig12= 1.03D-03 4.07D-03. 65 vectors produced by pass 4 Test12= 8.86D-15 1.33D-09 XBig12= 2.37D-07 6.40D-05. 18 vectors produced by pass 5 Test12= 8.86D-15 1.33D-09 XBig12= 2.80D-11 6.95D-07. 2 vectors produced by pass 6 Test12= 8.86D-15 1.33D-09 XBig12= 6.15D-15 9.18D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 374 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.668 -1.555 222.783 -0.007 -0.006 59.609 537.633 -34.585 544.357 -0.015 -0.016 89.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1388.100S 2018-02-28T19:41:27.000+01:00 -18.81756 -14.06380 -9.96309 -9.95953 -9.93644 -9.93021 -9.92553 -9.92460 -9.92336 -9.92305 -9.92033 -9.91899 -9.91831 -9.91492 -9.91459 -0.99800 -0.83797 -0.79122 -0.78327 -0.73306 -0.70605 -0.68901 -0.66376 -0.63478 -0.60189 -0.57942 -0.54715 -0.52415 -0.51827 -0.48359 -0.45721 -0.45018 -0.43221 -0.41588 -0.39969 -0.39067 -0.39015 -0.38316 -0.37973 -0.37314 -0.34795 -0.33479 -0.33230 -0.33126 -0.31020 -0.30299 -0.28013 -0.27515 -0.25091 -0.24688 -0.22371 -0.21587 -0.21101 -0.20740 -0.10691 -0.07161 -0.06607 -0.04263 -0.01306 0.00535 0.01141 0.04085 0.05046 0.05057 0.07714 0.09213 0.10230 0.10407 0.12092 0.12231 0.12375 0.13402 0.14999 0.16846 0.17232 0.19234 0.19604 0.20442 0.21386 0.23461 0.23661 0.25393 0.25733 0.26418 0.27810 0.27956 0.28265 0.30243 0.31509 0.31657 0.31855 0.32563 0.34262 0.34434 0.36080 0.36305 0.36549 0.36858 0.37544 0.37602 0.38745 0.39259 0.39859 0.40411 0.40939 0.43146 0.43665 0.44067 0.45353 0.45469 0.46347 0.46862 0.47467 0.48363 0.51068 0.52257 0.53175 0.55547 0.57437 0.58335 0.58606 0.59441 0.59734 0.61159 0.62488 0.65313 0.65668 0.66775 0.67590 0.71049 0.76262 0.77183 0.79413 0.80771 0.81052 0.85215 0.88408 0.91060 0.92879 0.94381 0.95594 0.98055 0.99280 1.01353 1.01534 1.06741 1.10112 1.11385 1.12496 1.16121 1.17015 1.19327 1.19546 1.22312 1.28853 1.31146 1.35912 1.40559 1.47556 1.48788 1.59373 13.55089 22.23779 22.44172 22.51157 22.56070 22.58542 22.60314 22.63010 22.66352 22.70265 22.71899 22.72844 22.78107 22.80181 31.49988 41.42974 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 I O N C C C C C C C C C C C C C H H H H H H H H 0.116209 -0.409669 -0.020365 0.254026 0.207987 0.281338 0.265420 -0.236736 -0.420380 -0.399122 -0.487325 -0.400575 -0.227621 -0.187994 -0.230653 -0.236850 0.252386 0.247096 0.301547 0.236504 0.249266 0.230657 0.232561 0.382291 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 16 I O N C C C C C C C C C C C C C 0.116209 -0.027378 -0.020365 0.254026 0.207987 0.281338 0.265420 -0.236736 -0.167994 -0.152027 -0.487325 -0.099027 0.008883 0.061272 0.000004 -0.004289 0.00000 -7.07039239e-01 2.56902385e-01 3.28859246e-05 2.74667845e+02 -1.55475084e+00 2.22782572e+02 -7.06699272e-03 -6.04362821e-03 5.96089631e+01 -5.2057 -0.0008 -0.0006 0.0003 4.8224 9.3445 41.6167 102.0018 108.7170 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 41.6161 101.9964 108.7162 123.1690 170.8899 193.0308 200.4346 233.4914 268.3518 321.1820 372.2233 401.1197 423.9781 441.0499 495.5977 518.7798 523.2621 552.8611 578.6740 623.7663 649.0176 668.3753 732.7872 750.6881 766.3664 778.7234 793.8654 813.7926 879.9651 894.5433 912.2939 947.8316 965.8531 977.7314 996.9586 1001.9682 1030.9774 1060.9947 1083.5324 1130.5686 1150.1375 1172.4233 1195.7602 1220.9376 1277.4784 1300.2639 1313.3936 1368.6493 1386.5094 1420.9982 1442.5751 1456.6223 1469.0734 1561.7194 1572.0188 1590.4750 1611.6236 1617.4397 3128.5795 3136.3835 3142.2618 3154.1951 3160.9901 3173.1379 3201.9180 3556.9696 7.6940 11.8809 4.1449 5.2240 5.1456 7.3056 7.5878 5.7726 5.6701 5.6746 8.6366 3.0974 6.9252 2.6609 1.8081 2.5094 6.3244 6.6555 3.9111 7.3669 3.9957 7.0612 6.1809 1.6608 1.6546 6.6432 2.4519 2.7036 9.3750 1.4185 1.4588 7.9868 1.4216 1.3558 1.3411 6.3875 2.3145 2.2508 2.4850 1.9022 1.7739 1.1132 1.6347 1.8054 2.2372 1.6565 1.5458 3.6251 4.1012 2.6004 3.2301 2.8642 3.7720 6.9349 7.4365 7.0824 7.7853 7.2927 1.0861 1.0868 1.0916 1.0935 1.0982 1.0980 1.0950 1.0675 0.0079 0.0728 0.0289 0.0467 0.0885 0.1604 0.1796 0.1854 0.2406 0.3449 0.7050 0.2936 0.7335 0.3050 0.2617 0.3979 1.0203 1.1986 0.7716 1.6888 0.9916 1.8585 1.9555 0.5514 0.5725 2.3735 0.9104 1.0549 4.2771 0.6688 0.7153 4.2275 0.7813 0.7636 0.7854 3.7782 1.4495 1.4928 1.7189 1.4325 1.3825 0.9016 1.3771 1.5857 2.1511 1.6501 1.5710 4.0008 4.6452 3.0937 3.9604 3.5805 4.7963 9.9654 10.8277 10.5556 11.9139 11.2408 6.2633 6.2989 6.3505 6.4096 6.4654 6.5135 6.6142 7.9573 0.0039 0.3087 0.3658 5.2529 0.1426 0.0476 0.1700 3.0744 1.4099 5.4148 4.8544 15.3791 1.3446 7.5445 60.1392 41.2538 1.2613 0.7095 8.2945 9.5111 24.6589 25.9512 5.3763 6.2918 109.9868 28.4207 48.2786 0.0009 150.3038 0.2481 0.6438 38.8164 5.6010 1.4636 0.5924 11.2329 12.5513 10.4274 23.2447 18.9159 26.7560 1.1776 0.8604 10.3613 19.1113 20.3247 51.3476 8.6558 4.0261 41.3066 34.5969 3.4880 2.1388 66.7326 0.8861 1.8354 19.1486 13.7318 1.7733 5.1206 11.4363 9.8453 36.2232 15.3113 5.3128 85.0699 53 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.33 0.00 0.00 -0.28 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 -0.02 0.00 0.00 -0.13 0.00 0.00 -0.14 0.00 0.00 0.12 0.00 0.00 -0.10 0.00 0.00 0.09 0.00 0.00 -0.19 0.00 0.00 -0.15 0.00 0.00 0.24 0.00 0.00 0.22 0.00 0.00 -0.13 0.00 0.00 0.14 0.00 0.00 0.07 0.00 0.00 -0.23 0.00 0.00 -0.15 0.00 0.00 0.35 0.00 0.00 0.31 0.00 0.00 -0.46 0.17 0.09 0.00 -0.33 -0.11 0.00 -0.21 -0.18 0.00 -0.02 -0.12 0.00 -0.05 -0.05 0.00 -0.05 -0.15 0.00 -0.13 -0.06 0.00 -0.13 -0.13 0.00 -0.04 -0.12 0.00 -0.01 0.06 0.00 -0.04 -0.13 0.00 -0.21 0.03 0.00 -0.05 -0.11 0.00 -0.06 -0.12 0.00 -0.08 0.14 0.00 -0.18 0.13 0.00 -0.05 -0.13 0.00 0.07 0.07 0.00 -0.30 0.01 0.00 -0.04 -0.12 0.00 -0.06 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