Gaussian 09 GINC-KIMIK2028 CBGUSER 000280208 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4232.inp" -scrdir="/scratch/" chk=000280208.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 000280208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 10 10 11 11 11 7 20 3 6 6 9 10 7 8 11 8 9 12 13 14 15 16 17 18 19 1.3668 0.9921 1.193 1.4368 1.4196 1.399 1.4856 1.4196 1.3902 1.492 1.4151 1.4001 1.0951 1.0893 1.0966 1.1048 1.1048 1.0994 1.0994 1.1007 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 2 6 6 9 7 7 8 3 3 4 1 1 5 5 5 6 4 4 7 4 4 4 14 14 15 5 5 5 17 17 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 6 9 10 10 8 11 11 4 8 8 5 9 9 6 12 12 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 112.7146 120.0368 119.0042 120.7419 120.2539 117.2859 121.158 121.5561 126.2428 113.5025 120.2548 122.9846 114.4604 122.555 121.3535 120.0286 118.6178 119.5466 121.3702 119.0832 113.6454 111.1895 111.1892 107.7365 107.7302 104.8931 111.788 111.7701 111.9453 108.7157 106.1445 106.1511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 2 2 9 9 10 10 6 6 10 10 6 6 6 9 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 1 1 5 5 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 9 5 9 4 8 3 8 3 8 7 13 7 13 14 15 16 14 15 16 1 9 1 9 6 12 6 12 17 18 19 17 18 19 5 12 5 12 4 13 4 13 0.0115 -179.9905 -0.0077 179.9891 179.9989 0.0022 0.0044 -179.9922 -0.0159 179.9814 179.9786 -0.0241 -179.9476 -58.1845 58.2978 0.058 121.8211 -121.6965 179.9889 -0.009 -0.0002 -179.9981 -0.0052 179.994 179.9838 -0.0169 -60.8471 61.2755 -179.7877 119.1643 -118.7131 0.2237 -179.9885 0.0122 0.0085 -179.9907 -179.9783 0.0244 0.0198 -179.9776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 120 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3401 LenP2D= 12215. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.91D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00871 0.00957 0.01205 0.01505 0.01572 0.01754 0.01883 0.01947 0.02007 0.02073 0.02093 0.02095 0.02130 0.07032 0.07276 0.07282 0.07307 0.15293 0.15941 0.16000 0.16000 0.16000 0.16000 0.16010 0.16247 0.17091 0.21989 0.23070 0.24509 0.24877 0.25000 0.25082 0.25964 0.26486 0.33121 0.33158 0.33398 0.33629 0.33750 0.33898 0.34209 0.34314 0.34592 0.34966 0.37738 0.41384 0.42363 0.44358 0.45468 0.47732 0.49436 0.50861 0.52480 0.65576 RFO step: Lambda=-6.75499457D-06. 1 2 0.00096623 0.00000062 0.00000059 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 2.64059 1.87197 2.44359 2.73426 2.72387 2.66036 2.86036 2.69969 2.64997 2.86839 2.69228 2.67563 2.07144 2.06871 2.08612 2.08662 2.08666 2.09538 2.09533 2.08198 1.94453 2.03768 2.03903 2.15538 2.08878 2.03126 2.10941 2.14252 2.22910 1.94770 2.10639 2.12761 2.02511 2.13047 2.13652 2.11070 2.03597 2.12271 2.10315 2.05732 1.92753 1.94227 1.94246 1.90736 1.90712 1.83464 1.95797 1.95761 1.92921 1.88492 1.86449 1.86475 -0.00011 3.14158 -0.00096 3.14127 -3.14084 0.00006 0.00024 3.14113 -0.00022 3.14134 -3.14132 0.00024 -3.13986 -1.01821 1.02185 0.00120 2.12285 -2.12027 3.14149 -0.00021 0.00023 -3.14146 0.00005 3.14142 3.14129 -0.00052 -1.06238 1.06277 -3.14135 2.07958 -2.07846 0.00060 3.14103 -0.00035 0.00003 -3.14135 -3.14138 0.00025 0.00031 -3.14125 -0.00053 -0.00018 -0.00020 -0.00156 0.00021 0.00001 -0.00030 0.00008 -0.00004 -0.00011 0.00029 -0.00001 -0.00003 -0.00004 -0.00005 0.00010 0.00010 -0.00002 -0.00002 0.00003 -0.00008 -0.00020 0.00024 -0.00026 0.00002 0.00004 -0.00002 -0.00002 0.00008 0.00019 -0.00027 0.00003 -0.00009 0.00006 0.00006 -0.00004 -0.00002 -0.00013 0.00006 0.00007 0.00011 0.00006 0.00006 -0.00006 -0.00006 -0.00013 0.00001 0.00002 0.00007 -0.00001 -0.00004 -0.00005 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 0.00004 -0.00004 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 0.00038 0.00005 -0.00302 -0.00008 0.00033 -0.00032 -0.00029 -0.00019 -0.00047 0.00023 -0.00023 -0.00014 -0.00031 -0.00050 -0.00003 -0.00003 -0.00037 -0.00036 -0.00023 0.00236 -0.00110 0.00043 -0.00084 0.00041 0.00020 0.00001 -0.00021 -0.00017 0.00053 -0.00037 -0.00023 0.00006 0.00017 -0.00001 -0.00022 0.00023 -0.00042 0.00048 -0.00006 0.00146 0.00012 0.00012 -0.00047 -0.00047 -0.00090 0.00002 0.00005 0.00047 0.00023 -0.00039 -0.00043 -0.00004 0.00000 0.00011 0.00006 -0.00004 0.00000 0.00001 0.00005 -0.00002 -0.00002 -0.00007 -0.00006 0.00000 0.00048 -0.00048 0.00005 0.00053 -0.00043 0.00006 0.00002 0.00000 -0.00004 -0.00004 0.00000 0.00003 0.00006 -0.00033 0.00003 -0.00016 -0.00039 -0.00004 -0.00023 0.00006 0.00003 0.00002 -0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00119 -0.00072 0.00048 -0.00327 0.00099 -0.00022 -0.00097 0.00034 -0.00009 -0.00014 0.00092 0.00001 -0.00001 0.00006 0.00019 0.00037 0.00037 0.00016 0.00016 0.00025 -0.00238 0.00108 0.00092 -0.00028 -0.00063 -0.00006 -0.00005 0.00011 0.00092 0.00034 -0.00126 0.00034 -0.00052 0.00018 0.00055 -0.00020 -0.00035 -0.00034 -0.00006 0.00039 -0.00005 0.00029 0.00024 0.00023 0.00020 -0.00094 0.00008 0.00011 0.00014 -0.00013 -0.00008 -0.00015 -0.00002 -0.00007 -0.00030 -0.00031 0.00002 0.00003 -0.00004 -0.00003 0.00004 -0.00001 0.00010 0.00004 0.00012 0.00057 -0.00026 0.00006 0.00051 -0.00032 -0.00003 0.00003 -0.00005 0.00001 0.00004 0.00000 0.00006 0.00002 -0.00075 -0.00077 -0.00079 -0.00077 -0.00079 -0.00081 -0.00007 -0.00003 -0.00007 -0.00004 -0.00002 0.00003 -0.00007 -0.00002 -0.00133 -0.00033 0.00053 -0.00629 0.00090 0.00010 -0.00128 0.00005 -0.00028 -0.00061 0.00115 -0.00022 -0.00015 -0.00025 -0.00030 0.00034 0.00034 -0.00021 -0.00020 0.00002 -0.00003 -0.00002 0.00135 -0.00113 -0.00023 0.00014 -0.00004 -0.00010 0.00075 0.00087 -0.00162 0.00011 -0.00045 0.00035 0.00054 -0.00043 -0.00011 -0.00075 0.00042 0.00033 0.00141 0.00040 0.00037 -0.00024 -0.00027 -0.00184 0.00010 0.00016 0.00061 0.00011 -0.00047 -0.00058 -0.00006 -0.00007 -0.00020 -0.00024 -0.00002 0.00003 -0.00003 0.00002 0.00002 -0.00003 0.00004 -0.00002 0.00012 0.00106 -0.00075 0.00011 0.00105 -0.00076 0.00004 0.00005 -0.00004 -0.00003 0.00001 0.00000 0.00009 0.00008 -0.00107 -0.00074 -0.00096 -0.00116 -0.00083 -0.00104 -0.00001 0.00000 -0.00005 -0.00004 -0.00005 0.00000 -0.00007 -0.00001 2.63925 1.87164 2.44413 2.72797 2.72477 2.66046 2.85908 2.69975 2.64969 2.86778 2.69343 2.67541 2.07129 2.06846 2.08581 2.08695 2.08700 2.09518 2.09514 2.08200 1.94450 2.03765 2.04038 2.15425 2.08855 2.03140 2.10937 2.14242 2.22984 1.94858 2.10476 2.12771 2.02466 2.13082 2.13706 2.11027 2.03586 2.12196 2.10357 2.05766 1.92894 1.94267 1.94282 1.90712 1.90685 1.83280 1.95808 1.95777 1.92982 1.88502 1.86402 1.86417 -0.00017 3.14151 -0.00116 3.14103 -3.14086 0.00009 0.00021 3.14115 -0.00020 3.14130 -3.14128 0.00022 -3.13974 -1.01715 1.02111 0.00131 2.12390 -2.12103 3.14152 -0.00016 0.00019 -3.14149 0.00005 3.14142 3.14138 -0.00044 -1.06345 1.06203 3.14088 2.07842 -2.07929 -0.00044 3.14102 -0.00035 -0.00002 -3.14140 -3.14144 0.00024 0.00024 -3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001560 0.000193 0.003733 0.000966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.929889e-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 1 1 2 3 4 4 4 5 5 5 6 7 8 9 10 10 10 11 11 11 7 20 3 6 6 9 10 7 8 11 8 9 12 13 14 15 16 17 18 19 1.3973 0.9906 1.2931 1.4469 1.4414 1.4078 1.5136 1.4286 1.4023 1.5179 1.4247 1.4159 1.0962 1.0947 1.1039 1.1042 1.1042 1.1088 1.1088 1.1017 -DE/DX = -0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0016|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 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 7 2 6 6 9 7 7 8 3 3 4 1 1 5 5 5 6 4 4 7 4 4 4 14 14 15 5 5 5 17 17 18 1 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 20 6 9 10 10 8 11 11 4 8 8 5 9 9 6 12 12 7 13 13 14 15 16 15 16 16 17 18 19 18 19 19 111.4132 116.7503 116.8276 123.4941 119.6783 116.3826 120.8603 122.7571 127.7178 111.5952 120.687 121.9028 116.0302 122.067 122.4133 120.9343 116.6524 121.6226 120.5014 117.876 110.4394 111.2838 111.2946 109.2839 109.27 105.1171 112.1836 112.1626 110.5355 107.9978 106.8273 106.8423 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 20 20 2 2 9 9 10 10 6 6 10 10 6 6 6 9 9 9 8 8 11 11 7 7 11 11 7 7 7 8 8 8 3 3 4 4 1 1 5 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 11 11 8 8 8 8 9 9 9 5 9 4 8 3 8 3 8 7 13 7 13 14 15 16 14 15 16 1 9 1 9 6 12 6 12 17 18 19 17 18 19 5 12 5 12 4 13 4 -0.0064 179.9992 -0.0552 179.9817 -179.9568 0.0033 0.0135 179.9736 -0.0126 179.9853 -179.9841 0.0137 -179.9008 -58.3391 58.5479 0.0687 121.6304 -121.4826 179.9939 -0.012 0.0134 -179.9925 0.0026 179.9899 179.9828 -0.03 -60.8698 60.8922 180.0139 119.151 -119.087 0.0346 179.9676 -0.0201 0.0015 -179.9862 -179.988 0.0141 0.0176 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.317920 0.000000 5.574027 1.193040 0.000000 3.620989 2.875409 2.547776 0.000000 2.448737 4.707125 3.691322 2.853977 0.000000 4.141695 2.281173 1.436787 1.419558 2.445908 0.000000 1.366836 4.981606 4.208023 2.418522 1.419621 2.777813 0.000000 3.676946 3.490374 2.385085 2.458061 1.390187 1.415134 2.399460 0.000000 2.326669 4.261523 3.789735 1.398966 2.472810 2.428597 1.400119 2.810888 0.000000 4.826940 2.728318 3.030678 1.485570 4.339534 2.525477 3.782855 3.822219 2.501643 0.000000 2.938602 6.003241 4.895853 4.345848 1.492016 3.821299 2.536384 2.515891 3.835292 5.831418 0.000000 4.593067 3.730487 2.537739 3.439965 2.157638 2.164761 3.403784 1.095051 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-0.12568 0.00340 -0.33059 0.07766 1.33199 0.01135 -0.00766 -0.00083 -0.41110 0.18678 -0.01157 -0.12222 0.53433 -0.10379 -0.21142 0.00144 -0.00072 -0.17157 0.00311 0.24965 0.13285 0.12479 -0.35851 -0.00094 -0.20651 -0.00541 0.18016 0.17035 -0.08501 -0.02174 -0.00107 -0.10452 -0.00150 0.74575 0.17311 -0.08616 1.15070 0.24929 0.69082 -1.05315 1.90133 0.12219 0.20028 0.33698 -0.29852 0.01058 0.00114 -0.14546 0.01083 -0.81043 0.16924 -0.72590 0.11599 -0.01019 -0.28404 -0.14911 -0.10033 0.42700 -0.00804 0.01234 0.02105 -0.02508 0.02373 0.01282 -0.03023 -0.01331 -0.01482 -0.00859 -0.00227 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13226 0.85946 0.94844 0.88806 0.99425 1.18197 1.29552 0.19534 0.38686 0.51451 1.13254 0.85903 0.98131 0.90012 1.11500 1.32310 0.92370 0.26563 0.35695 0.33429 1.16009 0.82976 0.93780 0.76648 0.89186 1.18330 0.73099 0.03171 0.23659 0.21851 1.17441 0.81390 0.76297 0.36131 0.93184 0.92182 0.72901 -0.11671 -0.25090 0.18712 1.17427 0.81403 0.74791 0.35355 0.92399 0.88856 0.81773 -0.09896 -0.22786 0.24118 1.17433 0.81379 0.76248 0.41102 0.86986 0.90930 0.82789 0.03973 0.01785 0.23806 1.17445 0.81383 0.77932 0.33750 0.80179 0.94738 0.79151 0.02443 -0.00039 0.18837 1.17440 0.81391 0.75710 0.56253 0.92444 0.95422 0.73181 0.14657 0.21502 0.22153 1.17430 0.81400 0.74887 0.54578 0.91122 0.93987 0.80068 0.13124 0.22827 0.24997 1.17415 0.81428 0.72481 0.72343 0.91436 0.90705 0.93103 0.16234 0.21059 0.24175 1.17414 0.81432 0.72045 0.73838 0.91003 0.91756 0.92775 0.20879 0.24480 0.20525 0.51076 0.22781 0.51247 0.21591 0.51498 0.26710 0.50385 0.24709 0.50387 0.24710 0.51031 0.25378 0.51025 0.25333 0.50932 0.22979 0.47971 0.14445 5.1884 -0.0055 0.1476 5.1905 -66.0177 -62.0595 -65.1959 11.1735 -0.6302 0.1891 -1.5933 2.3649 -0.7715 11.1735 -0.6302 0.1891 81.5282 5.4959 4.4988 -1.3439 2.3172 4.3561 -5.5068 2.7149 1.6618 -0.5032 -1571.6444 -677.5771 -80.4831 3.9013 -24.8083 -39.6247 9.3445 -17.1687 12.1956 -415.1825 -262.6882 -140.8353 7.5712 -7.8743 -20.6557 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.424151 0.000000 5.633598 1.293093 0.000000 3.698855 2.910785 2.592878 0.000000 2.470520 4.792910 3.706052 2.912515 0.000000 4.196987 2.334504 1.446908 1.441410 2.477499 0.000000 1.397338 5.055835 4.236363 2.465131 1.428617 2.801857 0.000000 3.708255 3.559028 2.375014 2.490680 1.402302 1.424696 2.405791 0.000000 2.386161 4.302349 3.812751 1.407801 2.488670 2.427172 1.415884 2.804023 0.000000 4.908454 2.807892 3.164082 1.513637 4.425709 2.603226 3.842124 3.900049 2.526488 0.000000 2.947990 6.120228 4.930346 4.430088 1.517888 3.882058 2.563116 2.563952 3.875493 5.942891 0.000000 4.634156 3.767737 2.476085 3.458080 2.179075 2.152299 3.419334 1.096157 3.898793 4.753652 2.807296 0.000000 2.557202 5.046085 4.748041 2.178241 3.458436 3.435603 2.156976 3.897627 1.094712 2.738246 4.719998 4.992940 0.000000 4.824701 3.902299 4.239328 2.162589 4.902787 3.501806 4.018239 4.652852 2.603039 1.103926 6.384694 5.605897 2.346491 0.000000 5.605723 2.565937 3.151152 2.173404 4.944201 2.923813 4.500979 4.265834 3.270236 1.104189 6.440562 4.998509 3.521115 1.800832 0.000000 5.604851 2.569057 3.154057 2.173558 4.944724 2.925307 4.500632 4.267105 3.269525 1.104214 6.441029 5.000301 3.519693 1.800697 1.753417 0.000000 2.966626 6.777894 5.621605 4.948959 2.191909 4.535510 2.908218 3.299894 4.250106 6.431672 1.108830 3.573735 4.975465 6.784579 6.843621 7.069894 0.000000 2.966815 6.777176 5.621041 4.948361 2.191627 4.534802 2.908031 3.299282 4.249785 6.431185 1.108802 3.573212 4.975333 6.784628 7.069003 6.843065 1.794077 0.000000 4.030383 6.126727 4.859601 4.941087 2.165885 4.090152 3.471827 2.667205 4.653940 6.437894 1.101735 2.453150 5.596110 7.022920 6.846452 6.847455 1.774999 1.775150 0.000000 0.990604 6.996612 6.074736 4.442533 2.530735 4.688709 1.986096 3.912893 3.237568 5.757000 2.449503 4.677595 3.534468 5.760762 6.420063 6.419416 2.320653 2.321111 3.547431 0.000000 2.0499623 0.7755238 0.5666637 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3570 NPrTT= 18403 LenC2= 3393 LenP2D= 12144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.22D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.507593306708 -514.582026758175 -0.074433451467 -514.675207119423 -0.093180361248 -514.344966472980 0.330240646442 -514.677561868915 -0.332595395935 -514.712175772348 -0.034613903433 -514.712666583401 -0.000490811052 -514.712724223995 -0.000057640594 -514.712731997436 -0.000007773441 -514.712732482034 -0.000000484598 -514.712705959493 0.000026522541 -514.712706033964 -0.000000074471 -514.712706016399 0.000000017565 -514.712706090123 -0.000000073724 -514.712706099193 -0.000000009070 -514.712706099752 -0.000000000559 -514.712706099756 -0.000000000005 -514.712706099772 -0.000000000016 -514.712706099778 -0.000000000006 -514.712706100 19 5.129959049495e+02 -2.370918754708e+03 7.586575052065e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.04125784e+00 -2.15795596e-03 5.80827772e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.026768100 -0.003897356 0.000924558 -0.111603582 -0.074647272 -0.000125914 0.099718936 0.090881333 -0.000864752 0.001173163 -0.008039024 0.000349915 -0.002349536 0.000093134 -0.000035008 0.007449957 0.000510303 0.000163178 -0.006493116 0.001882592 -0.000275490 -0.006594058 0.003566242 -0.000327594 -0.007782168 0.001357574 -0.000265884 -0.016472663 -0.010598842 0.000014430 0.007288920 0.007526409 -0.000153853 -0.002813957 -0.000024833 -0.000086240 0.000749955 -0.002726488 0.000123708 0.005921429 -0.003428536 0.000318479 -0.001152451 -0.000223227 -0.000657537 -0.001208667 -0.000185680 0.000572443 0.005273456 -0.000265714 0.004170965 0.005431521 -0.000593403 -0.003805183 -0.001994286 0.000091895 -0.000058133 -0.001310955 -0.001279108 0.000017911 0.111603582 0.025137333 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -514.728626152810 -514.728646485459 -0.000020332649 -514.728637452892 0.000009032567 -514.728654076148 -0.000016623256 -514.728654635761 -0.000000559613 -514.728654677866 -0.000000042105 -514.728654710802 -0.000000032936 -514.728654713569 -0.000000002768 -514.728654713674 -0.000000000105 -514.728654713689 -0.000000000015 -514.728654713685 0.000000000004 -514.728654714 11 5.123030169268e+02 -2.352702842398e+03 7.499959447433e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227454. IVT= 69278 IEndB= 69278 NGot= 939524096 MDV= 905369923 LenX= 905369923 LenY= 905353098 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= 8256 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 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 -18.822455 -18.780099 -14.077095 -9.997075 -9.945335 -9.942166 -9.940861 -9.930481 -9.925557 -9.923075 -9.895317 -1.007718 -1.001852 -0.808576 -0.740652 -0.725551 -0.678306 -0.637666 -0.606540 -0.568123 -0.542733 -0.490190 -0.459640 -0.432227 -0.413442 -0.406523 -0.389407 -0.387897 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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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 1.13231 0.85943 0.95027 0.89679 0.98600 1.17378 1.29462 0.20702 0.38406 0.51885 1.13273 0.85892 0.98934 0.93376 1.07560 1.29008 0.91863 0.29913 0.38407 0.35856 1.16034 0.82959 0.94663 0.82427 0.86418 1.13927 0.71529 0.03613 0.24506 0.24293 1.17446 0.81393 0.76212 0.39579 0.92221 0.90880 0.72231 -0.11799 -0.24029 0.18423 1.17432 0.81404 0.74719 0.38477 0.91420 0.88257 0.80951 -0.08905 -0.22451 0.24144 1.17439 0.81382 0.76316 0.43608 0.86305 0.90204 0.81560 0.01623 0.00901 0.23696 1.17450 0.81386 0.77727 0.37023 0.79236 0.93666 0.78437 0.02188 -0.00433 0.19281 1.17442 0.81393 0.75722 0.57338 0.91766 0.95300 0.72977 0.13262 0.20829 0.22601 1.17433 0.81403 0.74919 0.55305 0.90442 0.93694 0.79517 0.11634 0.22275 0.25433 1.17419 0.81430 0.72620 0.72328 0.90881 0.89111 0.93436 0.16430 0.19771 0.24420 1.17418 0.81434 0.71921 0.74698 0.89917 0.91362 0.92303 0.20547 0.24554 0.20599 0.50948 0.22792 0.51033 0.22566 0.51233 0.27776 0.50330 0.24401 0.50330 0.24404 0.50636 0.25747 0.50637 0.25742 0.50854 0.23144 0.48109 0.14269 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O N C C C C C C C C H H H H H H H H H -0.403120 -0.240817 -0.003687 0.474430 0.345518 -0.030353 0.140403 -0.486309 -0.520564 -0.778459 -0.847528 0.262600 0.264004 0.209903 0.252697 0.252654 0.236172 0.236214 0.260022 0.376223 0.00000 2.19708421e+00 -2.13255884e-02 6.30199632e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5844 -0.0542 0.1602 5.5870 -67.7755 -61.8142 -65.6270 12.1550 -0.7129 0.1894 -2.7033 3.2580 -0.5547 12.1550 -0.7129 0.1894 89.7705 3.4453 4.7251 -0.6587 1.0756 4.6168 -4.5747 1.9373 1.6869 -0.5209 -1640.5251 -697.1763 -81.3287 17.5421 -26.6187 -40.6437 9.6594 -17.8672 12.5673 -427.1954 -272.0939 -144.2771 8.0842 -8.0573 -20.9226 0 -514.7286547 3.834E-9 3.719E-4 -2.0098238,2.422265,-0.4124412,9.0369735,-0.5300417,0.140793 C01 [X(C8H9N1O2)] 2.1970842 -0.0213256 0.06302 @ -0.000353867 0.000246984 -0.000016455 0.000214570 0.000037500 0.000000649 0.001157254 -0.000782115 0.000064647 0.000198363 -0.000262889 0.000015840 0.000039255 0.000166879 -0.000008787 -0.002068398 0.000866949 -0.000092103 0.000444781 -0.000128461 0.000013454 0.000367519 0.000021017 0.000015165 0.000067841 -0.000274165 0.000011333 0.000561094 0.000226505 0.000014969 -0.000125926 -0.000167924 0.000008855 0.000015111 -0.000024273 -0.000003129 -0.000010922 0.000037941 0.000001977 -0.000088298 0.000012761 -0.000000110 -0.000142365 -0.000002629 0.000015846 -0.000138827 -0.000007639 -0.000024054 -0.000016185 0.000040025 -0.000011596 -0.000007340 0.000036839 0.000008976 0.000041644 0.000045228 -0.000015279 -0.000155302 -0.000088533 -0.000000197 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000280208 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C8H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 142.09109999999998 0 1 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20925.inp" -scrdir="/scratch/" chk=000280208-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 000280208 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 16 14 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 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 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 (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| 0.002067 0.000367 0.003809 0.001190 0.000450 0.000300 0.001800 0.001200 NO NO NO YES -7.527793e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.6752073075 128 300 128 40 40 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 6.424151 0.000000 5.633599 1.293093 0.000000 3.698856 2.910785 2.592878 0.000000 2.470520 4.792911 3.706052 2.912516 0.000000 4.196987 2.334504 1.446909 1.441410 2.477499 0.000000 1.397338 5.055835 4.236363 2.465132 1.428617 2.801857 0.000000 3.708255 3.559028 2.375014 2.490681 1.402302 1.424696 2.405791 0.000000 2.386161 4.302349 3.812751 1.407801 2.488671 2.427172 1.415885 2.804023 0.000000 4.908454 2.807893 3.164082 1.513637 4.425710 2.603226 3.842125 3.900049 2.526488 0.000000 2.947990 6.120228 4.930347 4.430089 1.517888 3.882058 2.563115 2.563951 3.875494 5.942891 0.000000 4.634157 3.767737 2.476085 3.458080 2.179075 2.152300 3.419334 1.096158 3.898794 4.753653 2.807297 0.000000 2.557202 5.046085 4.748041 2.178241 3.458436 3.435603 2.156976 3.897627 1.094712 2.738246 4.719998 4.992940 0.000000 4.824701 3.902299 4.239328 2.162589 4.902788 3.501806 4.018239 4.652852 2.603038 1.103926 6.384694 5.605897 2.346491 0.000000 5.605723 2.565938 3.151152 2.173404 4.944202 2.923813 4.500979 4.265834 3.270236 1.104189 6.440562 4.998510 3.521115 1.800831 0.000000 5.604851 2.569056 3.154057 2.173558 4.944725 2.925307 4.500633 4.267105 3.269525 1.104214 6.441029 5.000300 3.519694 1.800697 1.753417 0.000000 2.966627 6.777894 5.621606 4.948959 2.191909 4.535510 2.908218 3.299894 4.250107 6.431673 1.108830 3.573736 4.975465 6.784580 6.843621 7.069894 0.000000 2.966816 6.777175 5.621041 4.948361 2.191627 4.534801 2.908030 3.299281 4.249785 6.431185 1.108802 3.573212 4.975333 6.784628 7.069003 6.843065 1.794078 0.000000 4.030383 6.126727 4.859601 4.941087 2.165885 4.090153 3.471826 2.667205 4.653941 6.437895 1.101736 2.453150 5.596110 7.022920 6.846452 6.847455 1.775000 1.775149 0.000000 0.990604 6.996612 6.074736 4.442533 2.530734 4.688709 1.986095 3.912892 3.237568 5.757000 2.449502 4.677595 3.534468 5.760763 6.420062 6.419416 2.320653 2.321111 3.547431 0.000000 C8H9NO2 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 0 142.09109999999998 AuxInfo=1/0/N:10,11,8,9,4,5,6,7,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:20OO1N2C3C3C3C3C3C3CCHHHHHHHHH/rB:;s2;;;s3s4;s1s5;s5s6;s4s7;s4;s5;s8;s9;s10;s10;s10;s11;s11;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 2.0499622 0.7755237 0.5666636 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= 3570 NPrTT= 18403 LenC2= 3393 LenP2D= 12144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 4.22D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -514.523617295719 -514.589848231548 -0.066230935829 -514.594086943646 -0.004238712098 -513.595321112691 0.998765830955 -514.556746328508 -0.961425215816 -514.680471880692 -0.123725552184 -514.701227205815 -0.020755325123 -514.727639335018 -0.026412129203 -514.728487040218 -0.000847705200 -514.728598128949 -0.000111088731 -514.728619572760 -0.000021443811 -514.728621201123 -0.000001628363 -514.728678293546 -0.000057092424 -514.728678360514 -0.000000066968 -514.728678366721 -0.000000006207 -514.728678405520 -0.000000038799 -514.728678415381 -0.000000009861 -514.728678415730 -0.000000000349 -514.728678415787 -0.000000000057 -514.728678415805 -0.000000000018 -514.728678416 20 5.123029691321e+02 -2.352702881949e+03 7.499960270934e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227666. IVT= 69490 IEndB= 69490 NGot= 939524096 MDV= 905369711 LenX= 905369711 LenY= 905352886 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= 8256 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35164212. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 5.59D-15 1.59D-09 XBig12= 7.78D+02 2.34D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 5.59D-15 1.59D-09 XBig12= 4.31D+02 6.26D+00. 60 vectors produced by pass 2 Test12= 5.59D-15 1.59D-09 XBig12= 2.43D+00 1.78D-01. 60 vectors produced by pass 3 Test12= 5.59D-15 1.59D-09 XBig12= 1.45D-03 6.82D-03. 41 vectors produced by pass 4 Test12= 5.59D-15 1.59D-09 XBig12= 1.61D-07 6.67D-05. 9 vectors produced by pass 5 Test12= 5.59D-15 1.59D-09 XBig12= 2.42D-11 5.68D-07. 1 vectors produced by pass 6 Test12= 5.59D-15 1.59D-09 XBig12= 4.96D-15 9.22D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 108.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.150 4.623 107.537 -0.008 0.003 50.523 432.678 62.967 224.746 -0.029 0.007 78.611 (Enter /mnt/data/applications/G09/g09/l716.exe) PT589.200S 2018-03-21T18:33:01.000+01:00 -18.82245 -18.78009 -14.07708 -9.99707 -9.94534 -9.94216 -9.94085 -9.93048 -9.92556 -9.92308 -9.89532 -1.00771 -1.00185 -0.80858 -0.74065 -0.72555 -0.67831 -0.63766 -0.60654 -0.56812 -0.54273 -0.49019 -0.45964 -0.43223 -0.41344 -0.40652 -0.38940 -0.38790 -0.38158 -0.36410 -0.36362 -0.35633 -0.34691 -0.34035 -0.32071 -0.30344 -0.30008 -0.24013 -0.22237 -0.15805 -0.12643 -0.05401 -0.02881 0.00653 0.08109 0.08234 0.08878 0.10554 0.12144 0.12940 0.13668 0.14826 0.15176 0.15613 0.17212 0.17684 0.19256 0.20924 0.21394 0.22021 0.24541 0.24577 0.25953 0.27970 0.29194 0.30677 0.32088 0.33373 0.34796 0.35231 0.36247 0.36849 0.37216 0.38319 0.40110 0.40473 0.40705 0.42686 0.43810 0.44814 0.46759 0.49448 0.51171 0.54199 0.57110 0.57944 0.58698 0.61107 0.63603 0.69176 0.69881 0.70339 0.70912 0.73644 0.78917 0.82609 0.87219 0.89598 0.91089 0.92993 0.93586 0.98559 0.99070 1.03560 1.03682 1.07912 1.08976 1.08990 1.12620 1.14874 1.23186 1.27283 1.31858 1.35157 1.41847 1.63232 1.70336 22.26583 22.51107 22.57319 22.59620 22.63483 22.64727 22.68780 22.77019 31.45886 41.48376 41.49280 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 O O N C C C C C C C C H H H H H H H H H -0.403124 -0.240837 -0.003738 0.473872 0.345389 -0.029808 0.140581 -0.486303 -0.520629 -0.778364 -0.847518 0.262589 0.264005 0.209899 0.252700 0.252650 0.236174 0.236221 0.260018 0.376221 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N C C C C C C C C -0.026903 -0.240837 -0.003738 0.473872 0.345389 -0.029808 0.140581 -0.223713 -0.256624 -0.063115 -0.115105 0.00000 2.17931740e+00 2.86711950e-01 1.64302227e-04 1.66150053e+02 4.62274570e+00 1.07536994e+02 -7.60425947e-03 2.86903954e-03 5.05233949e+01 -0.0004 0.0005 0.0007 11.3355 12.1052 13.4517 84.6340 123.6847 163.1569 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 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 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