Gaussian 09 GINC-KIMIK2023 CBGUSER 000264807 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 166.11249999999995 0 1 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29015.inp" -scrdir="/scratch/" chk=000264807.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 000264807 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 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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 6 6 7 7 8 8 9 9 10 11 11 13 20 13 12 5 6 8 7 12 9 14 10 16 11 15 10 17 18 13 19 1.3789 0.9953 1.2094 1.156 1.4128 1.4037 1.4728 1.4045 1.4338 1.3972 1.0913 1.3965 1.0918 1.3394 1.1014 1.3985 1.091 1.0905 1.4734 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 5 6 4 4 7 4 4 9 5 5 10 4 4 11 6 6 10 7 7 9 8 8 13 1 1 2 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 20 6 8 8 7 12 12 9 14 14 10 16 16 11 15 15 10 17 17 9 18 18 13 19 19 2 11 11 112.3852 118.9766 120.4987 120.5196 120.3525 120.8464 118.7994 120.4466 119.6915 119.8601 119.8827 119.8648 120.2525 123.1207 115.6592 121.2199 120.3029 119.7669 119.9302 120.0368 119.8735 120.0898 120.9717 123.7602 115.2644 119.7039 109.6109 130.6837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 3 3 12 12 5 5 1 1 -1 -2 180.6303 estimate D2E/DX2|estimate D2E/DX2 180.1879 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 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 14 14 5 5 16 16 4 4 15 15 6 6 17 17 8 8 19 19 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 13 2 11 7 12 7 12 9 14 9 14 11 15 11 15 10 16 10 16 10 17 10 17 9 18 9 18 13 19 13 19 7 18 7 18 1 2 1 2 -0.7139 179.675 -0.4034 -179.9295 -179.5839 0.89 0.039 -179.4708 179.2193 -0.2905 -135.4446 44.4413 45.3876 -134.7265 0.4705 -179.6059 -179.9938 -0.0702 0.2597 -179.7995 179.7687 -0.2905 -0.1698 179.7941 179.907 -0.1291 -179.309 1.4205 0.8112 -178.4593 -0.1946 179.8416 179.8647 -0.0991 -176.9518 3.4937 2.3776 -177.177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 98 120 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= 4278 NPrTT= 22449 LenC2= 3941 LenP2D= 13854. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.17D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.01106 0.01722 0.01890 0.01970 0.01971 0.02003 0.02069 0.02077 0.02082 0.02114 0.02116 0.02119 0.02497 0.02813 0.06127 0.07806 0.08056 0.14952 0.15911 0.15999 0.16001 0.16009 0.16056 0.16356 0.21318 0.21973 0.22048 0.22555 0.23962 0.24395 0.24968 0.25822 0.27030 0.33531 0.33980 0.34384 0.34615 0.34695 0.34711 0.34774 0.35896 0.40432 0.40933 0.41548 0.44431 0.45608 0.45796 0.46738 0.48685 0.50071 0.56818 0.93978 1.27743 RFO step: Lambda=-7.56879081D-07. 1 2 3 0.00201314 0.00000313 0.00000000 0.00000142 0.00000032 0.00000032 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 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 2.66035 1.88051 2.37191 2.26006 2.71531 2.68979 2.77672 2.68550 2.72288 2.65870 2.06813 2.66053 2.06760 2.58434 2.07812 2.67759 2.06918 2.06837 2.79064 2.06739 1.90101 2.05272 2.09170 2.13876 2.10752 2.11339 2.06227 2.11993 2.08433 2.07892 2.09806 2.07985 2.10527 2.20424 2.04327 2.03567 2.09925 2.09096 2.09297 2.08888 2.09453 2.09977 2.10283 2.15836 2.02200 2.13057 1.92699 2.22563 3.16713 3.14157 -0.00030 3.13985 -0.00083 -3.14121 3.14130 0.00092 0.00061 -3.13993 -3.14153 0.00111 -3.13176 0.00710 0.01039 -3.13393 0.00053 -3.14105 3.14094 -0.00063 -0.00009 -3.14092 3.14046 -0.00036 0.00002 3.14114 3.14159 -0.00047 3.14051 0.00014 0.00164 -3.13873 -0.00024 -3.14136 3.14059 -0.00054 -3.14081 -0.00076 -0.00035 3.13970 0.00020 0.00010 0.00013 0.00043 0.00001 0.00010 0.00027 0.00002 -0.00005 0.00002 -0.00005 -0.00004 0.00001 0.00018 -0.00005 0.00000 0.00000 0.00001 0.00003 -0.00006 0.00004 -0.00003 -0.00008 0.00011 0.00002 -0.00015 0.00012 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00004 0.00001 -0.00006 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00006 0.00005 -0.00011 0.00013 -0.00003 -0.00011 0.00003 -0.00003 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00005 -0.00003 0.00005 -0.00003 0.00000 0.00002 -0.00005 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00005 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00010 -0.00006 -0.00004 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00006 0.00004 0.00002 -0.00023 0.00001 -0.00014 0.00019 0.00000 -0.00005 -0.00004 -0.00009 0.00003 0.00006 0.00007 0.00010 0.00124 0.00147 0.00120 0.00143 -0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00010 0.00004 0.00006 0.00007 0.00009 0.00013 0.00016 -0.00010 -0.00007 -0.00002 -0.00004 0.00003 0.00001 -0.00020 0.00015 -0.00024 0.00012 0.00042 0.00020 0.00014 0.00042 0.00001 0.00027 0.00060 0.00003 -0.00017 0.00000 -0.00014 -0.00011 0.00001 0.00035 -0.00018 -0.00002 0.00000 0.00003 -0.00004 -0.00016 0.00000 -0.00009 -0.00030 0.00039 0.00008 -0.00065 0.00057 -0.00003 0.00004 -0.00001 -0.00005 -0.00002 0.00007 0.00006 0.00027 -0.00033 -0.00001 -0.00004 0.00004 0.00009 -0.00017 0.00008 -0.00001 -0.00036 0.00037 -0.00036 0.00051 -0.00015 -0.00087 0.00010 -0.00013 0.00034 0.00055 0.00009 0.00029 -0.00017 -0.00039 -0.00058 -0.00013 -0.00031 -0.00471 -0.00311 -0.00499 -0.00338 -0.00037 -0.00023 0.00007 0.00020 0.00006 -0.00015 0.00024 0.00003 0.00001 0.00014 -0.00012 0.00001 0.00071 0.00073 -0.00088 -0.00087 0.00014 0.00001 0.00035 0.00022 0.00042 0.00092 0.00041 0.00091 0.00039 0.00020 0.00016 0.00037 0.00003 0.00027 0.00060 0.00003 -0.00016 -0.00001 -0.00014 -0.00012 0.00001 0.00036 -0.00017 -0.00002 0.00000 0.00003 -0.00005 -0.00017 0.00006 -0.00011 -0.00032 0.00044 0.00009 -0.00064 0.00054 -0.00002 0.00006 -0.00004 -0.00005 -0.00001 0.00005 0.00016 0.00021 -0.00036 0.00001 -0.00004 0.00003 0.00008 -0.00016 0.00008 0.00000 -0.00035 0.00035 -0.00042 0.00055 -0.00013 -0.00110 0.00011 -0.00027 0.00053 0.00054 0.00004 0.00025 -0.00025 -0.00036 -0.00051 -0.00006 -0.00021 -0.00347 -0.00164 -0.00378 -0.00195 -0.00040 -0.00030 0.00009 0.00019 0.00003 -0.00022 0.00019 -0.00007 0.00006 0.00021 -0.00005 0.00010 0.00084 0.00089 -0.00099 -0.00094 0.00013 -0.00002 0.00038 0.00023 0.00022 0.00107 0.00017 0.00103 2.66074 1.88071 2.37207 2.26043 2.71534 2.69006 2.77732 2.68553 2.72272 2.65870 2.06798 2.66041 2.06762 2.58470 2.07795 2.67757 2.06918 2.06841 2.79059 2.06722 1.90107 2.05261 2.09138 2.13920 2.10761 2.11276 2.06282 2.11991 2.08439 2.07888 2.09802 2.07984 2.10533 2.20440 2.04348 2.03531 2.09926 2.09093 2.09299 2.08896 2.09438 2.09985 2.10283 2.15801 2.02234 2.13014 1.92754 2.22550 3.16603 3.14168 -0.00057 3.14038 -0.00029 -3.14117 3.14155 0.00066 0.00025 -3.14045 -3.14159 0.00090 -3.13523 0.00546 0.00661 -3.13588 0.00013 -3.14134 3.14103 -0.00044 -0.00006 -3.14113 3.14064 -0.00043 0.00007 3.14135 3.14154 -0.00037 3.14135 0.00103 0.00065 -3.13967 -0.00011 -3.14138 3.14097 -0.00031 -3.14059 0.00032 -0.00018 3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000428 0.000076 0.007179 0.002014 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.478082e-07 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 6 6 7 7 8 8 9 9 10 11 11 13 20 13 12 5 6 8 7 12 9 14 10 16 11 15 10 17 18 13 19 1.4078 0.9951 1.2552 1.196 1.4369 1.4234 1.4694 1.4211 1.4409 1.4069 1.0944 1.4079 1.0941 1.3676 1.0997 1.4169 1.095 1.0945 1.4767 1.094 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 13 5 5 6 4 4 7 4 4 9 5 5 10 4 4 11 6 6 10 7 7 9 8 8 13 1 1 2 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 20 6 8 8 7 12 12 9 14 14 10 16 16 11 15 15 10 17 17 9 18 18 13 19 19 2 11 11 108.9197 117.6123 119.8458 122.5419 120.7518 121.0886 118.1596 121.4631 119.4234 119.1135 120.2102 119.1665 120.6233 126.2936 117.0709 116.6354 120.2783 119.8034 119.9182 119.6842 120.008 120.3078 120.4832 123.6649 115.8518 122.0725 110.4086 127.5189 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 A29 3 12 5 1 -1 181.4632 -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 20 20 6 6 8 8 5 5 8 8 5 5 6 6 4 4 12 12 4 4 14 14 5 5 16 16 4 4 15 15 6 6 17 17 8 8 19 1 1 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 13 13 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 13 13 13 2 11 7 12 7 12 9 14 9 14 11 15 11 15 10 16 10 16 10 17 10 17 9 18 9 18 13 19 13 19 7 18 7 18 1 2 1 -0.0174 179.9 -0.0476 -179.9781 179.9832 0.0526 0.0352 -179.9049 -179.9964 0.0635 -179.4368 0.4066 0.5955 -179.5611 0.0303 -179.9687 179.9628 -0.0361 -0.0052 -179.9612 179.9351 -0.0209 0.0009 179.9741 179.9999 -0.027 179.9378 0.008 0.0938 -179.836 -0.0135 -179.9866 179.9424 -0.0307 -179.9551 -0.0433 -0.0201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.11249999999995 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.239786 0.000000 6.521046 5.349151 0.000000 4.800780 4.432301 3.533709 0.000000 5.917849 5.324631 2.589781 1.412803 0.000000 5.206264 5.251330 4.862523 1.403679 2.426476 0.000000 7.126212 6.691191 3.485899 2.444177 1.404495 2.802596 0.000000 3.588623 2.960753 3.625622 1.472797 2.505435 2.497832 3.793702 0.000000 6.543051 6.625411 5.385635 2.431118 2.796328 1.397249 2.421040 3.780823 0.000000 7.391842 7.245583 4.825701 2.814218 2.424310 2.424919 1.396510 4.286969 1.398548 0.000000 2.331558 2.440649 4.677460 2.473593 3.636245 3.053982 4.837463 1.339351 4.410912 5.147022 0.000000 6.118343 5.173329 1.156039 2.475684 1.433784 3.747504 2.443065 2.895746 4.229894 3.725199 4.037998 0.000000 1.378906 1.209376 5.358175 3.828519 4.878810 4.475741 6.173856 2.448661 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1.25584 1.06142 1.09350 0.38903 0.31801 0.29598 1.16036 0.82964 0.94711 0.75128 0.84213 1.06619 0.83115 0.19287 0.15246 0.21086 1.17434 0.81381 0.75889 0.42944 0.91463 0.92425 0.77437 -0.13460 -0.12941 0.19533 1.17427 0.81392 0.75371 0.41180 0.93744 0.87668 0.83174 -0.16491 -0.08107 0.20594 1.17436 0.81399 0.75513 0.53963 0.93645 0.93036 0.75958 0.11627 0.11809 0.23036 1.17438 0.81397 0.75642 0.55203 0.91837 0.94818 0.75227 0.09394 0.13689 0.22287 1.17441 0.81389 0.76026 0.55112 0.91762 0.83142 0.85530 0.01806 0.16410 0.13885 1.17440 0.81410 0.75876 0.51561 0.92210 0.94804 0.74565 -0.00869 0.12922 0.22843 1.17438 0.81414 0.75737 0.51953 0.94809 0.91729 0.75661 0.14427 -0.04220 0.22907 1.17436 0.81405 0.75781 0.52080 0.89285 0.85155 0.88693 0.05220 0.19170 0.16607 1.17452 0.81351 0.78235 0.30840 0.81704 0.94928 0.80780 0.25344 0.16091 0.20537 1.17456 0.81397 0.80882 0.19818 0.91409 0.77477 0.79326 0.13384 0.13053 0.10541 0.51574 0.22046 0.50533 0.21929 0.51421 0.22120 0.51641 0.24069 0.51624 0.23771 0.50892 0.21624 0.47102 0.14738 -2.5988 4.7791 1.4143 5.6208 -59.1803 -83.0433 -78.1957 0.8516 3.5532 -2.0135 14.2928 -9.5702 -4.7226 0.8516 3.5532 -2.0135 11.0517 66.0329 -0.3912 -5.7347 22.0269 33.7792 0.2969 -2.9681 9.1361 -6.3373 -2085.9536 -1107.0996 -171.2854 41.8401 106.1543 -119.5835 -101.8083 -15.1179 -78.9054 -581.4650 -531.7516 -193.9727 -36.8543 -20.2371 -19.2199 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 166.11249999999995 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.331063 0.000000 6.935305 5.183894 0.000000 4.899615 4.409240 3.606094 0.000000 6.151689 5.246239 2.636643 1.436879 0.000000 5.235181 5.337901 4.940857 1.423377 2.446730 0.000000 7.380343 6.644678 3.525799 2.484422 1.421107 2.823519 0.000000 3.650063 2.940615 3.684951 1.469376 2.514986 2.536759 3.822126 0.000000 6.624858 6.705038 5.459819 2.468994 2.824642 1.406924 2.442460 3.826087 0.000000 7.584138 7.271501 4.882904 2.864283 2.452583 2.448948 1.407890 4.333421 1.416920 0.000000 2.369086 2.452325 4.981492 2.531449 3.805181 3.046120 5.011277 1.367573 4.451790 5.272921 0.000000 6.443620 5.027586 1.195972 2.505772 1.440884 3.780880 2.455276 2.912440 4.264948 3.752148 4.275456 0.000000 1.407797 1.255160 5.541882 3.867229 4.975452 4.520464 6.289437 2.469818 5.924484 6.689247 1.476742 5.110954 0.000000 4.621615 5.187415 5.785706 2.180422 3.443575 1.094405 3.917804 2.766181 2.162281 3.434253 2.744683 4.677588 4.179291 0.000000 3.996032 2.586530 2.955782 2.199801 2.698189 3.497345 4.116060 1.099692 4.668118 4.919406 2.104286 2.504060 2.625731 3.850316 0.000000 8.314040 7.372414 3.460213 3.468150 2.175361 3.917577 1.094129 4.689005 3.439804 2.179134 5.954339 2.653082 7.150685 5.011901 4.790751 0.000000 7.105129 7.481602 6.554613 3.455724 3.919602 2.170196 3.434436 4.704963 1.094964 2.180424 5.114153 5.359880 6.585439 2.483631 5.629557 4.346371 0.000000 8.639763 8.365704 5.686798 3.958815 3.444620 3.441001 2.172906 5.427947 2.184249 1.094535 6.348713 4.626834 7.775451 4.336350 5.994873 2.512639 2.515403 0.000000 2.467530 3.362929 5.856794 2.856929 4.273020 2.827052 5.279480 2.173905 4.187060 5.247923 1.094017 5.017205 2.187823 2.155659 3.109935 6.309243 4.638390 6.266266 0.000000 0.995122 2.400052 7.428960 5.750051 6.927958 6.186996 8.211101 4.413514 7.584905 8.497822 3.232553 7.069171 1.969934 5.608921 4.570431 9.102469 8.091479 9.565266 3.453339 0.000000 1.3380678 0.4441761 0.3334791 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= 142 142 142 142 142 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 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 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= 4278 NPrTT= 22449 LenC2= 3923 LenP2D= 13764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.31D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 141 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -589.464390739284 -589.424702899829 0.039687839454 -589.586962439596 -0.162259539767 -589.635328323107 -0.048365883511 -589.674048810731 -0.038720487624 -589.675956431187 -0.001907620456 -589.676163979655 -0.000207548468 -589.676228862819 -0.000064883164 -589.676236643158 -0.000007780339 -589.676238090942 -0.000001447784 -589.676200072913 0.000038018029 -589.676200053925 0.000000018988 -589.676200140108 -0.000000086183 -589.676200157282 -0.000000017174 -589.676200159928 -0.000000002645 -589.676200160029 -0.000000000101 -589.676200160035 -0.000000000006 -589.676200160045 -0.000000000010 -589.676200160 18 5.874877923125e+02 -2.716203591729e+03 8.687146594073e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02245518e+00 1.88024111e+00 5.56426593e-01 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 6 6 1 1 1 1 1 1 1 0.009757611 0.018563351 0.025084588 0.018012684 -0.043178680 -0.055152436 0.026565545 -0.084554257 -0.010709903 0.011897368 0.000814694 -0.001838660 -0.001184071 -0.008528224 -0.003306751 0.003353992 0.007657678 0.003009205 -0.009003604 -0.006295352 0.000611408 -0.019320319 -0.011366862 -0.012878582 -0.002649861 0.011907746 0.001971489 -0.011942710 0.000321784 0.001674824 0.016104650 0.009684525 0.007345470 -0.023694868 0.078613391 0.009734621 -0.015240190 0.027930273 0.034407087 0.002059456 0.000989793 -0.001056433 0.005008953 -0.000696641 0.003647878 -0.000403172 -0.001772109 0.000058441 -0.001002435 0.002611305 0.000098866 -0.002820979 0.000376004 0.000240444 -0.002180384 -0.001021374 -0.000034711 -0.003317664 -0.002057046 -0.002906845 0.084554257 0.020494060 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.689416829066 -589.690181700333 -0.000764871266 -589.690189827077 -0.000008126745 -589.690191662802 -0.000001835725 -589.690217802524 -0.000026139722 -589.690217124442 0.000000678082 -589.690217912471 -0.000000788029 -589.690217904931 0.000000007539 -589.690217918799 -0.000000013868 -589.690217919492 -0.000000000693 -589.690217919589 -0.000000000097 -589.690217919605 -0.000000000016 -589.690217920 12 5.867954901562e+02 -2.697864822771e+03 8.599380764545e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108786. IVT= 82526 IEndB= 82526 NGot= 939524096 MDV= 884939551 LenX= 884939551 LenY= 884918374 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 -18.814938 -18.768793 -14.029636 -10.043193 -9.973581 -9.962134 -9.961356 -9.947609 -9.946814 -9.944397 -9.943882 -9.943489 -9.938879 -1.018039 -0.938336 -0.852577 -0.821291 -0.760098 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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 1.13238 0.85936 0.95480 0.89361 1.00902 1.17169 1.25900 0.22696 0.40889 0.51527 1.13255 0.85915 0.97833 0.85270 1.27433 1.06817 1.02853 0.42511 0.24837 0.37021 1.16046 0.82959 0.95447 0.77537 0.82616 1.03591 0.83392 0.20683 0.16151 0.22247 1.17438 0.81382 0.75706 0.45813 0.91010 0.90748 0.77760 -0.12339 -0.19713 0.18740 1.17432 0.81393 0.75459 0.42467 0.93634 0.86543 0.81918 -0.15869 -0.08871 0.20185 1.17437 0.81399 0.75350 0.56162 0.93554 0.91857 0.75886 0.09935 0.11859 0.22525 1.17441 0.81400 0.75652 0.56254 0.91561 0.93300 0.75568 0.08700 0.13821 0.22226 1.17443 0.81387 0.76100 0.56298 0.91216 0.95827 0.72266 -0.00833 0.12708 0.20128 1.17442 0.81410 0.75774 0.53543 0.91779 0.93386 0.74956 -0.00570 0.13062 0.22674 1.17442 0.81414 0.75819 0.53233 0.94749 0.90327 0.75177 0.14034 -0.02057 0.21863 1.17436 0.81404 0.75364 0.54514 0.89116 0.94193 0.78565 0.03781 0.11963 0.23825 1.17458 0.81359 0.78550 0.34202 0.79980 0.93382 0.80034 0.26592 0.14395 0.20746 1.17465 0.81395 0.80592 0.23941 0.89107 0.81340 0.73564 0.13283 0.07276 0.16787 0.51614 0.24593 0.50640 0.21241 0.51273 0.22416 0.51431 0.24501 0.51387 0.24111 0.51179 0.23985 0.47313 0.14475 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 C C H H H H H H H -0.430985 -0.237438 -0.006697 0.334547 0.257103 -0.359643 -0.359221 -0.225385 -0.234565 -0.220025 -0.301615 -0.266992 0.152498 0.237934 0.281192 0.263103 0.240685 0.245021 0.248364 0.382118 0.00000 -1.11683221e+00 2.06910663e+00 4.90019103e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8387 5.2591 1.2455 6.1048 -58.2874 -85.0776 -77.9215 1.7052 0.7404 -1.8527 15.4748 -11.3155 -4.1593 1.7052 0.7404 -1.8527 11.0511 68.0223 0.2291 -13.4730 32.6171 8.3810 8.5178 1.8191 17.6441 -5.2050 -2121.0470 -1178.6430 -139.3934 55.8618 6.5435 -150.1395 -151.3487 -36.9598 -120.7150 -655.6691 -516.1838 -206.3271 -34.9740 -32.7852 -26.0336 0 -589.6902179 8.935E-9 1.126E-4 11.5051424,-8.4127778,-3.0923646,1.2677834,0.550452,-1.3774504 C01 [X(C10H7N1O2)] -1.1168322 2.0691066 0.4900191 @ 0.000106433 0.000105498 -0.000005181 0.000073467 -0.000092323 -0.000092799 0.000155220 -0.000391657 -0.000086247 -0.000141735 0.000026513 -0.000061373 -0.000070693 -0.000085337 0.000035671 -0.000007915 0.000117378 0.000031849 -0.000049394 0.000073148 0.000009256 0.000048743 -0.000260354 0.000080336 -0.000027265 -0.000002780 -0.000018569 0.000056255 -0.000016288 -0.000005127 0.000179435 0.000117928 -0.000065642 -0.000111478 0.000460153 0.000068539 -0.000235409 0.000014246 0.000161882 -0.000035432 -0.000035115 0.000009096 0.000020556 0.000065896 -0.000041787 -0.000002697 -0.000002627 -0.000006283 0.000004497 -0.000001267 0.000020071 -0.000017207 -0.000015223 0.000002589 -0.000045587 -0.000063397 -0.000029217 0.000100207 -0.000014392 -0.000007063 166.11249999999995 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000264807 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C10H7NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.11249999999995 0 1 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23776.inp" -scrdir="/scratch/" chk=000264807-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000264807 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 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 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| 0.000462 0.000115 0.024040 0.007340 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.465999e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 661.4410203896 144 340 144 45 45 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 0 166.11249999999995 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 2.331062 0.000000 6.935305 5.183894 0.000000 4.899615 4.409241 3.606094 0.000000 6.151688 5.246238 2.636643 1.436879 0.000000 5.235180 5.337901 4.940858 1.423377 2.446731 0.000000 7.380343 6.644678 3.525799 2.484422 1.421107 2.823520 0.000000 3.650063 2.940615 3.684951 1.469377 2.514985 2.536759 3.822125 0.000000 6.624858 6.705038 5.459820 2.468994 2.824642 1.406925 2.442461 3.826088 0.000000 7.584138 7.271501 4.882904 2.864282 2.452583 2.448949 1.407891 4.333421 1.416920 0.000000 2.369085 2.452325 4.981492 2.531450 3.805181 3.046120 5.011277 1.367573 4.451791 5.272921 0.000000 6.443619 5.027586 1.195972 2.505772 1.440883 3.780880 2.455276 2.912439 4.264949 3.752147 4.275456 0.000000 1.407797 1.255160 5.541882 3.867230 4.975451 4.520463 6.289437 2.469818 5.924484 6.689247 1.476741 5.110953 0.000000 4.621615 5.187415 5.785706 2.180422 3.443575 1.094404 3.917804 2.766181 2.162281 3.434253 2.744683 4.677588 4.179290 0.000000 3.996032 2.586530 2.955782 2.199801 2.698188 3.497345 4.116060 1.099692 4.668118 4.919406 2.104286 2.504060 2.625731 3.850316 0.000000 8.314040 7.372415 3.460213 3.468150 2.175361 3.917577 1.094130 4.689005 3.439804 2.179134 5.954339 2.653083 7.150685 5.011901 4.790751 0.000000 7.105129 7.481602 6.554613 3.455724 3.919602 2.170196 3.434436 4.704963 1.094964 2.180424 5.114153 5.359880 6.585438 2.483631 5.629557 4.346371 0.000000 8.639763 8.365704 5.686799 3.958815 3.444621 3.441002 2.172907 5.427947 2.184250 1.094536 6.348713 4.626834 7.775451 4.336351 5.994873 2.512639 2.515404 0.000000 2.467529 3.362928 5.856794 2.856929 4.273020 2.827052 5.279480 2.173905 4.187061 5.247923 1.094016 5.017205 2.187822 2.155660 3.109935 6.309243 4.638390 6.266267 0.000000 0.995122 2.400052 7.428960 5.750051 6.927958 6.186996 8.211101 4.413515 7.584905 8.497823 3.232553 7.069171 1.969935 5.608921 4.570431 9.102469 8.091479 9.565267 3.453339 0.000000 C10H7NO2 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 0 166.11249999999995 AuxInfo=1/0/N:9,10,6,7,8,11,12,4,5,13,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,13.1/rA:20OO1N1C3C3C3C3C3C3C3C3C2C3HHHHHHH/rB:;;;s4;s4;s5;s4;s6;s7s9;s8;s3s5;s1s2s11;s6;s8;s7;s9;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;;; 1.3380676 0.4441761 0.3334791 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= 4278 NPrTT= 22449 LenC2= 3923 LenP2D= 13764. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 7.31D-04 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -589.485854082246 -589.541599281912 -0.055745199666 -589.567716148309 -0.026116866397 -589.306047563138 0.261668585171 -589.673441456123 -0.367393892985 -589.688061137407 -0.014619681284 -589.690110378482 -0.002049241074 -589.690245010327 -0.000134631845 -589.690284995174 -0.000039984847 -589.690288042477 -0.000003047303 -589.690256396349 0.000031646128 -589.690256166163 0.000000230186 -589.690256512167 -0.000000346004 -589.690256514086 -0.000000001919 -589.690256531847 -0.000000017761 -589.690256532473 -0.000000000626 -589.690256532555 -0.000000000082 -589.690256532566 -0.000000000010 -589.690256532553 0.000000000012 -589.690256533 19 5.867951916462e+02 -2.697864063571e+03 8.599375950027e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109022. IVT= 82762 IEndB= 82762 NGot= 402653184 MDV= 348068403 LenX= 348068403 LenY= 348047226 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= 10440 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= 402652836 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56032370. 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= 10440 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= 7.07D-15 1.59D-09 XBig12= 6.68D+02 2.29D+01. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 7.07D-15 1.59D-09 XBig12= 1.78D+02 3.36D+00. 60 vectors produced by pass 2 Test12= 7.07D-15 1.59D-09 XBig12= 1.37D+00 1.47D-01. 60 vectors produced by pass 3 Test12= 7.07D-15 1.59D-09 XBig12= 1.56D-03 7.31D-03. 49 vectors produced by pass 4 Test12= 7.07D-15 1.59D-09 XBig12= 2.39D-07 5.90D-05. 13 vectors produced by pass 5 Test12= 7.07D-15 1.59D-09 XBig12= 3.67D-11 9.78D-07. 2 vectors produced by pass 6 Test12= 7.07D-15 1.59D-09 XBig12= 3.94D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 7.86D-15 Solved reduced A of dimension 304 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.753 -3.604 146.401 0.012 -0.042 46.549 402.819 -7.599 344.175 0.009 -0.217 67.086 (Enter /mnt/data/applications/G09/g09/l716.exe) PT620.200S Mon Mar 5 23:23:07 2018 -18.81493 -18.76879 -14.02964 -10.04319 -9.97359 -9.96215 -9.96136 -9.94763 -9.94682 -9.94441 -9.94390 -9.94351 -9.93888 -1.01804 -0.93833 -0.85258 -0.82130 -0.76010 -0.73039 -0.70811 -0.63541 -0.60615 -0.58191 -0.53004 -0.51236 -0.47920 -0.45832 -0.44572 -0.42184 -0.41495 -0.40769 -0.40184 -0.38350 -0.37463 -0.35435 -0.34367 -0.33816 -0.32717 -0.31217 -0.30695 -0.30398 -0.27867 -0.25790 -0.23943 -0.23799 -0.12778 -0.09254 -0.04949 -0.02714 0.00778 0.02056 0.03714 0.06734 0.07987 0.09913 0.10338 0.10529 0.12848 0.13216 0.14880 0.15133 0.17665 0.19361 0.20108 0.21949 0.23168 0.24255 0.25709 0.26220 0.26601 0.27603 0.27937 0.29774 0.30014 0.31429 0.31687 0.32825 0.33203 0.34368 0.36112 0.36427 0.37274 0.38037 0.38882 0.39190 0.40026 0.41527 0.41701 0.43299 0.43840 0.45222 0.48018 0.48805 0.51990 0.52536 0.53405 0.57438 0.58688 0.59339 0.60412 0.60465 0.64171 0.65200 0.68784 0.69313 0.72307 0.74064 0.76764 0.76996 0.80689 0.81475 0.83779 0.89932 0.90584 0.91893 0.94174 0.97044 0.99141 1.02837 1.05839 1.08613 1.12039 1.14276 1.21512 1.23471 1.30262 1.34824 1.39767 1.44169 1.55730 1.70661 22.22794 22.40859 22.47849 22.54083 22.55912 22.60730 22.64184 22.67726 22.71002 22.74922 31.47924 41.44844 41.52997 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 C C H H H H H H H -0.430977 -0.237455 -0.006666 0.334472 0.257003 -0.359592 -0.359180 -0.225329 -0.234577 -0.219988 -0.301607 -0.267051 0.152499 0.237938 0.281209 0.263103 0.240722 0.245021 0.248347 0.382110 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N C C C C C C C C C C -0.048867 -0.237455 -0.006666 0.334472 0.257003 -0.121654 -0.096077 0.055880 0.006145 0.025032 -0.053260 -0.267051 0.152499 0.00000 9.19793971e-01 -2.21873926e+00 2.57541310e-03 2.02752744e+02 -3.60393680e+00 1.46400534e+02 1.15198274e-02 -4.15954021e-02 4.65489262e+01 -0.0007 -0.0006 -0.0003 4.8563 5.7255 9.6195 31.0294 78.7579 80.0851 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 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