Gaussian 09 GINC-KIMIK2031 CBGUSER 000231555 EM64L-G09RevD.01 21-Dec-2017 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 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4443.inp" -scrdir="/scratch/" chk=000231555.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 000231555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 8 9 4 5 6 7 8 9 13 10 14 11 15 16 12 11 17 18 19 1.2047 1.3267 1.3872 1.419 1.4299 1.4303 1.4266 1.4414 1.3812 1.0887 1.3732 1.0893 1.3737 1.0901 1.0989 1.5096 1.426 1.0904 1.0898 1.1045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 2 2 4 2 2 5 6 6 11 7 7 10 1 1 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 5 6 6 7 8 8 9 13 13 10 14 14 11 15 15 4 16 16 5 12 12 11 17 17 10 18 18 9 19 19 118.417 118.3691 119.1688 122.4621 119.6493 117.6923 122.6584 119.2693 119.0259 121.7048 120.0632 118.9007 121.0361 120.0348 118.905 121.0602 123.3736 116.9282 119.6982 122.8787 116.7268 120.3945 120.6409 120.7363 118.6228 120.443 120.8307 118.7263 124.714 121.8795 113.4065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 8 8 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 13 13 3 3 14 14 4 4 15 15 2 2 5 5 6 6 17 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 11 4 16 5 12 7 8 7 8 9 13 9 13 10 14 10 14 11 15 11 15 2 16 2 16 2 12 2 12 11 17 11 17 10 18 10 18 1 19 1 19 7 18 7 18 0.0054 -179.9878 0.0072 -179.993 -179.9993 -0.0026 -0.0048 179.9919 0.0141 -179.9817 -179.9802 0.024 0.0003 -179.9993 179.9946 -0.005 0.006 -179.9937 -179.9906 0.0097 -0.0074 179.9856 179.9892 -0.0178 -0.017 179.9832 179.9787 -0.0211 0.0032 -179.9957 -179.9973 0.0039 -0.0025 179.9976 179.9972 -0.0027 0.1349 -179.9211 -179.8652 0.0787 -0.0021 179.9978 179.9968 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 114 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3533 LenP2D= 12807. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.25D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00639 0.01605 0.01679 0.01716 0.01745 0.01877 0.01936 0.01945 0.01992 0.02080 0.02080 0.02095 0.02152 0.02199 0.02263 0.07036 0.14074 0.15972 0.16000 0.16000 0.16000 0.16001 0.16003 0.21568 0.22001 0.22247 0.22507 0.23811 0.24302 0.24759 0.25000 0.29813 0.33103 0.33804 0.34772 0.34795 0.34837 0.34888 0.34948 0.37371 0.37932 0.39130 0.39930 0.40594 0.41603 0.46310 0.47869 0.48407 0.49727 0.58119 0.87929 RFO step: Lambda=-2.25799915D-05 EMin= 6.38715338D-03 1 2 3 0.00125411 0.00000265 0.00000000 0.00000222 0.00000026 0.00000026 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 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 2.36805 2.53187 2.63483 2.73440 2.70618 2.70798 2.70162 2.72654 2.65080 2.07415 2.64254 2.07220 2.64408 2.07247 2.07562 2.82595 2.70784 2.07038 2.07036 2.12626 2.04679 2.04732 2.08091 2.15495 2.08767 2.05502 2.14049 2.09390 2.09434 2.09494 2.09552 2.08167 2.10600 2.09571 2.08013 2.10734 2.17380 2.03048 2.07891 2.14953 2.06626 2.06740 2.10533 2.09631 2.08155 2.10124 2.09933 2.08262 2.20339 2.11459 1.96520 0.00004 -3.14156 0.00006 -3.14145 -3.14159 0.00004 0.00003 -3.14152 0.00005 -3.14158 -3.14158 -0.00002 -0.00002 3.14158 -3.14158 0.00002 -0.00002 3.14157 3.14153 -0.00006 -0.00009 3.14151 3.14154 -0.00005 -0.00010 3.14141 3.14152 -0.00015 0.00000 -3.14159 3.14158 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00165 -3.14043 3.14002 0.00124 0.00001 -3.14158 -3.14158 0.00001 -0.00005 -0.00007 -0.00031 -0.00028 -0.00034 -0.00037 -0.00038 -0.00038 0.00007 -0.00043 -0.00049 -0.00034 -0.00052 -0.00030 0.00005 -0.00059 -0.00092 -0.00019 -0.00023 -0.00121 0.00007 -0.00011 -0.00024 0.00035 -0.00008 0.00005 0.00003 0.00023 0.00005 -0.00028 0.00018 0.00006 -0.00025 0.00013 0.00010 -0.00023 0.00004 -0.00013 0.00009 -0.00028 0.00018 0.00010 0.00002 -0.00013 0.00010 -0.00001 -0.00011 0.00013 -0.00005 -0.00058 0.00063 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00010 -0.00010 0.00010 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00004 0.00004 -0.00003 0.00004 0.00000 0.00000 0.00000 0.00000 0.00062 0.00006 -0.00062 -0.00028 -0.00098 -0.00106 -0.00106 -0.00115 0.00046 -0.00127 -0.00079 -0.00101 -0.00087 -0.00088 0.00016 -0.00256 -0.00255 -0.00055 -0.00067 -0.00383 0.00010 -0.00076 -0.00096 0.00173 -0.00025 0.00015 0.00010 0.00129 0.00083 -0.00211 0.00089 0.00074 -0.00164 0.00065 0.00092 -0.00157 0.00040 -0.00098 0.00058 -0.00117 0.00118 -0.00001 -0.00007 -0.00093 0.00100 -0.00027 -0.00084 0.00111 0.00000 -0.00433 0.00433 -0.00007 -0.00005 -0.00003 -0.00016 0.00003 -0.00001 -0.00002 -0.00006 -0.00008 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00005 0.00005 0.00009 0.00007 0.00005 0.00003 0.00011 0.00024 0.00004 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00164 -0.00121 0.00152 -0.00133 -0.00001 -0.00001 0.00000 0.00000 0.00062 0.00006 -0.00062 -0.00027 -0.00099 -0.00106 -0.00106 -0.00115 0.00047 -0.00127 -0.00079 -0.00101 -0.00087 -0.00088 0.00016 -0.00256 -0.00256 -0.00055 -0.00067 -0.00383 0.00010 -0.00076 -0.00096 0.00173 -0.00025 0.00015 0.00010 0.00129 0.00083 -0.00212 0.00090 0.00075 -0.00164 0.00065 0.00092 -0.00157 0.00040 -0.00098 0.00058 -0.00117 0.00118 -0.00001 -0.00007 -0.00093 0.00100 -0.00027 -0.00084 0.00111 0.00000 -0.00433 0.00433 -0.00007 -0.00005 -0.00003 -0.00016 0.00003 -0.00001 -0.00002 -0.00006 -0.00008 -0.00001 -0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00005 0.00005 0.00009 0.00007 0.00005 0.00003 0.00011 0.00024 0.00004 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00161 -0.00117 0.00149 -0.00130 -0.00001 -0.00001 0.00000 0.00000 2.36868 2.53194 2.63421 2.73413 2.70519 2.70692 2.70057 2.72539 2.65127 2.07289 2.64175 2.07119 2.64321 2.07159 2.07578 2.82338 2.70528 2.06983 2.06969 2.12243 2.04689 2.04656 2.07995 2.15668 2.08743 2.05517 2.14059 2.09519 2.09518 2.09282 2.09641 2.08241 2.10436 2.09636 2.08105 2.10578 2.17421 2.02949 2.07949 2.14836 2.06744 2.06738 2.10526 2.09538 2.08255 2.10097 2.09849 2.08373 2.20339 2.11025 1.96954 -0.00003 3.14158 0.00003 3.14157 -3.14156 0.00003 0.00001 -3.14159 -0.00003 -3.14159 3.14158 0.00003 0.00000 -3.14159 3.14157 -0.00002 -0.00001 3.14158 3.14158 -0.00001 0.00000 3.14157 -3.14159 -0.00002 0.00001 -3.14154 3.14156 0.00001 0.00000 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 -0.00004 3.14158 3.14151 -0.00005 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001209 0.000248 0.005565 0.001254 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.129028e-05 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 12 12 8 9 4 5 6 7 8 9 13 10 14 11 15 16 12 11 17 18 19 1.2531 1.3398 1.3943 1.447 1.432 1.433 1.4296 1.4428 1.4027 1.0976 1.3984 1.0966 1.3992 1.0967 1.0984 1.4954 1.4329 1.0956 1.0956 1.1252 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0012 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 8 4 4 5 3 3 7 3 3 9 3 3 10 4 4 11 2 2 4 2 2 5 6 6 11 7 7 10 1 1 9 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 9 5 6 6 7 8 8 9 13 13 10 14 14 11 15 15 4 16 16 5 12 12 11 17 17 10 18 18 9 19 19 117.2727 117.303 119.2276 123.4694 119.6148 117.7441 122.6411 119.9716 119.9971 120.0313 120.0642 119.2708 120.665 120.0751 119.1829 120.742 124.5497 116.3377 119.1126 123.159 118.388 118.453 120.6263 120.1099 119.2638 120.392 120.2828 119.3253 126.245 121.1569 112.5979 -DE/DX = 0.0001|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0006 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 9 9 8 8 5 5 6 6 4 4 6 6 4 4 5 5 3 3 8 8 3 3 7 7 3 3 13 13 3 3 14 14 4 4 15 15 2 2 5 5 6 6 17 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 8 8 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 11 11 11 4 16 5 12 7 8 7 8 9 13 9 13 10 14 10 14 11 15 11 15 2 16 2 16 2 12 2 12 11 17 11 17 10 18 10 18 1 19 1 19 7 18 7 0.0022 180.0021 0.0034 180.0082 -179.9998 0.0023 0.0019 -179.996 0.0027 -179.9991 180.0009 -0.0009 -0.0012 -180.0007 180.0007 0.0011 -0.0013 179.9988 179.9964 -0.0035 -0.005 179.9951 -180.0028 -0.0027 -0.0059 -180.0107 179.996 -0.0088 -0.0001 180.0001 179.9994 -0.0004 0.0001 -179.9998 -180.0 0.0001 -0.0945 180.0667 179.9101 0.0713 0.0006 -179.9994 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-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 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.830495 0.000000 4.830801 2.834596 0.000000 5.053142 2.437597 1.419045 0.000000 3.624658 2.431531 1.429925 2.446764 0.000000 6.112077 4.264554 1.430296 2.457209 2.507178 0.000000 6.452964 3.739146 2.459997 1.426554 3.755432 2.821864 0.000000 4.155700 1.326749 2.447942 1.441400 2.768384 3.760119 2.516327 0.000000 2.408680 1.387169 2.425657 2.779839 1.381245 3.751015 4.206372 2.331558 0.000000 7.259524 5.075310 2.428825 2.810275 3.750073 1.373184 2.430142 4.250761 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-0.03566 0.01868 0.07471 0.03337 0.02008 -0.00622 -0.06901 0.02736 0.07183 -0.12022 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13250 0.85915 0.98274 0.83143 1.18879 1.27671 0.92188 0.26668 0.33983 0.32507 1.15975 0.83029 0.89001 0.75222 1.10173 1.01268 0.81225 0.11113 0.03721 0.26816 1.17433 0.81383 0.75818 0.40689 0.93027 0.92557 0.76504 -0.10942 -0.26260 0.20462 1.17432 0.81380 0.75630 0.44694 0.93166 0.92362 0.76923 -0.07055 -0.29753 0.21230 1.17434 0.81389 0.75346 0.55708 0.92934 0.95599 0.74344 0.05518 0.21303 0.24395 1.17436 0.81400 0.75517 0.53145 0.92608 0.94442 0.75747 0.06968 0.18140 0.23699 1.17436 0.81399 0.75500 0.54627 0.92122 0.95363 0.75313 0.04387 0.17942 0.23452 1.17440 0.81400 0.76718 0.53851 0.88508 0.96435 0.74018 0.22857 0.20073 0.21342 1.17438 0.81397 0.76600 0.38868 0.93763 0.86459 0.78272 -0.01194 -0.02394 0.22129 1.17440 0.81411 0.75764 0.52112 0.94825 0.92412 0.74540 0.08594 0.02173 0.23374 1.17439 0.81412 0.75735 0.52172 0.95295 0.91821 0.74748 0.12421 -0.01413 0.23468 1.17456 0.81392 0.79783 0.45197 0.89497 0.95326 0.67306 0.09845 0.15241 0.16000 0.51546 0.23508 0.51768 0.23721 0.51645 0.23660 0.51514 0.22568 0.51732 0.24319 0.51740 0.24267 0.52089 0.31847 -6.1619 2.3598 0.0044 6.5983 -79.9079 -59.0721 -71.5794 8.1982 0.0223 -0.0006 -9.7214 11.1144 -1.3929 8.1982 0.0223 -0.0006 -126.4704 -0.2492 0.0382 -8.6862 22.2573 0.0935 11.3716 -1.9223 0.0176 0.0010 -2504.6286 -486.9690 -75.7201 42.2753 0.5444 3.6620 0.0038 0.0858 0.0030 -435.5057 -403.9398 -115.7388 -0.0091 0.0460 -4.1468 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.907259 0.000000 4.899950 2.881710 0.000000 5.134894 2.463625 1.446981 0.000000 3.670449 2.459935 1.432047 2.458756 0.000000 6.179698 4.314105 1.433002 2.484386 2.523433 0.000000 6.539293 3.763938 2.486392 1.429638 3.771625 2.853177 0.000000 4.243032 1.339810 2.473717 1.442824 2.775527 3.785690 2.520072 0.000000 2.454082 1.394293 2.454691 2.797431 1.402743 3.788831 4.226961 2.334771 0.000000 7.352715 5.134331 2.452897 2.840563 3.785357 1.398374 2.457567 4.282445 4.906221 0.000000 7.509204 4.914188 2.846259 2.450807 4.276763 2.459738 1.399186 3.787725 5.084747 1.432926 0.000000 1.253120 2.482539 3.813423 4.292856 2.490549 5.013979 5.722379 3.698178 1.495427 6.247865 6.548293 0.000000 3.942479 3.442858 2.197076 3.463344 1.097595 2.781878 4.674592 3.872192 2.171060 4.170128 4.949101 2.689360 0.000000 6.382464 4.963357 2.189187 3.476294 2.769163 1.096559 3.949735 4.660371 4.161836 2.173020 3.458244 5.150410 2.575846 0.000000 6.984757 4.092842 3.476727 2.185320 4.642235 3.949871 1.096703 2.754670 4.848668 3.457470 2.174685 6.320409 5.619688 5.046425 0.000000 4.885975 2.075404 3.470661 2.197775 3.873702 4.675458 2.759154 1.098371 3.320521 4.935850 4.150080 4.556940 4.970006 5.626342 2.538016 0.000000 8.319547 6.208788 3.448794 3.936015 4.683910 2.166318 3.440947 5.378036 5.894820 1.095599 2.188254 7.172864 4.891563 2.507262 4.352249 6.014140 0.000000 8.559997 5.888756 3.941684 3.447512 5.372349 3.442627 2.168880 4.684080 6.153275 2.188916 1.095586 7.626588 6.028524 4.351898 2.512261 4.866784 2.505071 0.000000 2.072511 3.441473 4.034353 4.837295 2.603384 5.000343 6.244491 4.523430 2.189846 6.340619 6.874142 1.125167 2.316749 4.892533 6.975024 5.478452 7.154664 7.969261 0.000000 2.8147688 0.5686524 0.4730788 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3741 NPrTT= 19579 LenC2= 3531 LenP2D= 12758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.50D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -514.392941620258 -514.372376697380 0.020564922878 -514.507289371031 -0.134912673651 -514.525730995876 -0.018441624845 -514.542164479543 -0.016433483666 -514.544852778421 -0.002688298878 -514.545036803507 -0.000184025086 -514.545050876404 -0.000014072896 -514.545052257863 -0.000001381460 -514.545095748533 -0.000043490670 -514.545095648895 0.000000099639 -514.545095890053 -0.000000241158 -514.545095940523 -0.000000050470 -514.545095946528 -0.000000006005 -514.545095947008 -0.000000000480 -514.545095947038 -0.000000000031 -514.545095947046 -0.000000000008 -514.545095947 17 5.125528343303e+02 -2.409353121410e+03 7.765863470899e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42426816e+00 9.28420080e-01 1.71274846e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.061042988 -0.041059754 -0.000104180 0.011285418 -0.003966247 -0.000010000 0.000819887 0.016816783 -0.000010040 -0.000076312 -0.016313905 -0.000007168 -0.010720837 0.004766438 0.000016095 0.015070208 0.006391647 0.000010092 0.013015961 -0.011516445 0.000006320 -0.008160240 -0.001875555 0.000010912 0.015126154 -0.004252856 0.000045222 -0.016960636 -0.002785064 -0.000004640 -0.015391377 0.007268344 -0.000002210 -0.060890206 0.027110442 0.000020967 0.002972772 0.005027019 -0.000007361 0.000357863 0.004650598 -0.000001709 -0.000660686 -0.004128020 -0.000002982 -0.000210175 0.000302320 -0.000004709 -0.002236020 0.002737505 0.000001115 -0.003249930 -0.002073670 -0.000000469 -0.001134831 0.012900417 0.000044744 0.061042988 0.014764716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -514.551183000349 -514.551183380982 -0.000000380633 -514.551222116945 -0.000038735963 -514.551216867527 0.000005249418 -514.551222500776 -0.000005633249 -514.551222687119 -0.000000186343 -514.551222720291 -0.000000033172 -514.551222721040 -0.000000000749 -514.551222721082 -0.000000000042 -514.551222721085 -0.000000000003 -514.551222721085 0.000000000000 -514.551222721 11 5.120290610239e+02 -2.397608534791e+03 7.710057291898e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 939524096 MDV= 898539498 LenX= 898539498 LenY= 898521101 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= 9045 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 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 -18.763839 -14.015106 -9.986360 -9.957973 -9.956874 -9.951644 -9.946627 -9.942204 -9.938409 -9.937833 -9.937422 -9.937363 -0.954569 -0.882869 -0.807011 -0.745715 -0.721316 -0.698491 -0.615414 -0.605978 -0.573889 -0.543214 -0.495657 -0.469592 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-0.06257 0.02830 0.06770 -0.12143 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13259 0.85908 0.98528 0.85533 1.15033 1.27977 0.91887 0.27392 0.37059 0.33666 1.15981 0.83023 0.89350 0.76749 1.08789 1.00872 0.80993 0.10756 0.04594 0.26815 1.17436 0.81385 0.75758 0.42225 0.92701 0.91609 0.76232 -0.12087 -0.26686 0.20628 1.17435 0.81382 0.75569 0.45956 0.92821 0.91478 0.76556 -0.07843 -0.29787 0.21433 1.17438 0.81390 0.75301 0.57405 0.92386 0.94933 0.73755 0.05613 0.20738 0.24714 1.17439 0.81403 0.75432 0.55120 0.91697 0.94013 0.75248 0.06821 0.17644 0.23978 1.17439 0.81401 0.75434 0.56677 0.91434 0.94758 0.74767 0.04471 0.17537 0.23787 1.17442 0.81400 0.76727 0.54315 0.88054 0.96338 0.73788 0.23038 0.19843 0.21693 1.17440 0.81399 0.76721 0.38273 0.93158 0.86197 0.78195 -0.01825 -0.01714 0.22295 1.17443 0.81414 0.75792 0.53193 0.93904 0.91924 0.73990 0.08642 0.02273 0.23757 1.17443 0.81415 0.75748 0.53402 0.94544 0.91157 0.74184 0.12348 -0.01212 0.23827 1.17463 0.81395 0.79561 0.47241 0.88207 0.94065 0.66300 0.09024 0.14770 0.17511 0.51147 0.24499 0.51401 0.24232 0.51325 0.24210 0.51506 0.22484 0.51460 0.24821 0.51445 0.24813 0.51158 0.33457 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C H H H H H H H -0.162429 0.020769 0.407982 0.349986 -0.436734 -0.387945 -0.377046 -0.526376 0.098610 -0.223309 -0.228554 -0.155375 0.243540 0.243672 0.244649 0.260102 0.237191 0.237419 0.153847 0.00000 -2.63324413e+00 9.09077311e-01 -4.15575178e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6930 2.3106 -0.0011 7.0807 -81.8021 -58.9233 -72.0473 7.9046 -0.0058 0.0001 -10.8778 12.0009 -1.1231 7.9046 -0.0058 0.0001 -142.1440 0.5369 0.0275 -10.3352 20.5246 -0.0170 10.6968 -1.9069 0.0108 -0.0006 -2597.4945 -494.5017 -76.7393 31.7541 -0.1457 4.3724 0.0017 -0.0121 -0.0022 -443.3942 -413.8745 -118.0553 0.0019 0.0045 -4.5207 0 -514.5512227 4.053E-9 3.822E-4 -8.0874103,8.9223825,-0.8349721,5.8768741,-0.004348,0.0000937 C01 [X(C10H7N1O1)] -2.6332441 0.9090773 -0.0004156 @ 0.000077219 0.000214504 -0.000102790 -0.000215820 0.000275002 -0.000008706 0.000064115 0.000482613 0.000013905 0.000027291 -0.000113113 0.000002045 -0.000583245 -0.000086329 -0.000009531 -0.000072787 -0.000403239 -0.000000612 0.000105599 0.000276443 -0.000001623 -0.000369397 0.000323750 0.000004739 0.001076912 -0.000165264 -0.000089578 0.000083447 -0.000601168 -0.000001613 0.000195987 0.000534166 -0.000000399 -0.001257229 0.001052327 0.000297956 0.000077194 -0.000452601 -0.000003500 -0.000195305 -0.000317337 0.000000437 -0.000117916 0.000316142 0.000000595 0.000099534 -0.000061374 -0.000000473 0.000219823 -0.000027367 0.000000013 0.000255329 -0.000023160 0.000000502 0.000529248 -0.001223995 -0.000101367 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000231555 EM64L-G09RevD.01 21-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H7NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4848.inp" -scrdir="/scratch/" chk=000231555-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 000231555 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 (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| 0.001263 0.000384 0.006290 0.001762 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.190975e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 600.0225114533 134 316 134 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.907258 0.000000 4.899950 2.881711 0.000000 5.134893 2.463625 1.446981 0.000000 3.670449 2.459935 1.432047 2.458755 0.000000 6.179698 4.314106 1.433003 2.484386 2.523433 0.000000 6.539293 3.763938 2.486392 1.429639 3.771625 2.853178 0.000000 4.243032 1.339810 2.473718 1.442824 2.775527 3.785691 2.520072 0.000000 2.454081 1.394293 2.454692 2.797430 1.402743 3.788832 4.226961 2.334771 0.000000 7.352714 5.134331 2.452897 2.840563 3.785357 1.398374 2.457567 4.282445 4.906221 0.000000 7.509203 4.914188 2.846259 2.450807 4.276763 2.459738 1.399185 3.787725 5.084747 1.432926 0.000000 1.253120 2.482539 3.813423 4.292856 2.490549 5.013980 5.722379 3.698178 1.495426 6.247865 6.548293 0.000000 3.942479 3.442859 2.197076 3.463343 1.097595 2.781878 4.674592 3.872193 2.171061 4.170128 4.949101 2.689360 0.000000 6.382464 4.963358 2.189187 3.476293 2.769163 1.096558 3.949735 4.660371 4.161836 2.173019 3.458244 5.150411 2.575846 0.000000 6.984756 4.092842 3.476727 2.185321 4.642235 3.949871 1.096703 2.754670 4.848668 3.457470 2.174685 6.320408 5.619688 5.046425 0.000000 4.885975 2.075403 3.470661 2.197775 3.873703 4.675458 2.759154 1.098371 3.320521 4.935850 4.150080 4.556940 4.970007 5.626342 2.538016 0.000000 8.319546 6.208787 3.448793 3.936014 4.683910 2.166317 3.440946 5.378035 5.894820 1.095599 2.188254 7.172863 4.891563 2.507261 4.352248 6.014140 0.000000 8.559997 5.888756 3.941685 3.447513 5.372349 3.442626 2.168880 4.684080 6.153275 2.188916 1.095586 7.626588 6.028524 4.351898 2.512262 4.866784 2.505070 0.000000 2.072510 3.441473 4.034353 4.837295 2.603383 5.000343 6.244492 4.523430 2.189846 6.340619 6.874142 1.125167 2.316750 4.892534 6.975024 5.478452 7.154664 7.969261 0.000000 C10H7NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,11,6,7,5,8,12,3,4,9,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.1/rA:19O1N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;s3;s3;s3;s4;s2s4;s2s5;s6;s7s10;s1s9;s5;s6;s7;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;; 2.8147683 0.5686524 0.4730788 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= 3741 NPrTT= 19579 LenC2= 3531 LenP2D= 12758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 6.50D-04 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 132 132 132 132 132 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -514.406066357145 -514.356154208371 0.049912148774 -514.511618778927 -0.155464570556 -514.525021685115 -0.013402906188 -514.547432917602 -0.022411232487 -514.550910473634 -0.003477556033 -514.551195784779 -0.000285311145 -514.551214983463 -0.000019198684 -514.551217269130 -0.000002285667 -514.551225480166 -0.000008211036 -514.551225276226 0.000000203940 -514.551225604307 -0.000000328082 -514.551225630200 -0.000000025892 -514.551225639096 -0.000000008896 -514.551225640365 -0.000000001269 -514.551225640433 -0.000000000069 -514.551225640438 -0.000000000005 -514.551225640433 0.000000000005 -514.551225640 18 5.120290030395e+02 -2.397608366506e+03 7.710056263726e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214939. IVT= 74284 IEndB= 74284 NGot= 939524096 MDV= 898539278 LenX= 898539278 LenY= 898520881 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= 9045 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 939523768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.36D-15 1.67D-09 XBig12= 7.10D+02 1.58D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.36D-15 1.67D-09 XBig12= 1.79D+02 2.26D+00. 57 vectors produced by pass 2 Test12= 6.36D-15 1.67D-09 XBig12= 8.79D-01 1.16D-01. 57 vectors produced by pass 3 Test12= 6.36D-15 1.67D-09 XBig12= 1.65D-03 5.37D-03. 46 vectors produced by pass 4 Test12= 6.36D-15 1.67D-09 XBig12= 2.79D-07 6.28D-05. 11 vectors produced by pass 5 Test12= 6.36D-15 1.67D-09 XBig12= 2.22D-11 5.66D-07. 2 vectors produced by pass 6 Test12= 6.36D-15 1.67D-09 XBig12= 2.66D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 287 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 202.618 -2.687 117.312 -0.003 0.002 44.839 458.913 -31.369 265.246 -0.025 0.017 66.305 (Enter /mnt/data/applications/G09/g09/l716.exe) PT615.600S 2017-12-21T09:33:26.000+01:00 -18.76384 -14.01511 -9.98636 -9.95798 -9.95688 -9.95165 -9.94663 -9.94220 -9.93841 -9.93784 -9.93742 -9.93736 -0.95457 -0.88287 -0.80701 -0.74572 -0.72132 -0.69849 -0.61541 -0.60598 -0.57389 -0.54321 -0.49566 -0.46959 -0.46704 -0.43358 -0.41869 -0.41158 -0.40227 -0.39275 -0.37572 -0.36329 -0.35456 -0.34534 -0.32622 -0.32177 -0.28951 -0.25961 -0.23114 -0.21663 -0.20429 -0.11541 -0.09826 -0.04594 -0.03323 0.03402 0.07992 0.08924 0.10123 0.10709 0.11018 0.11162 0.11761 0.14186 0.15452 0.18437 0.18814 0.20158 0.21305 0.21857 0.23562 0.23563 0.25686 0.26463 0.27601 0.27762 0.29208 0.30735 0.31877 0.32718 0.33426 0.34297 0.34461 0.34968 0.35420 0.36221 0.37062 0.38439 0.39830 0.40485 0.41487 0.41621 0.42707 0.44335 0.44457 0.46906 0.50989 0.51021 0.53698 0.54274 0.56221 0.59248 0.60830 0.61460 0.64307 0.65961 0.68477 0.70139 0.73271 0.73322 0.76795 0.79128 0.82648 0.88136 0.88951 0.91213 0.93302 0.94501 0.95533 0.98938 0.99697 1.03196 1.11145 1.14507 1.16649 1.19162 1.24499 1.27015 1.34668 1.43218 1.45383 1.67989 22.24305 22.43475 22.48755 22.53958 22.55736 22.59669 22.64211 22.67191 22.72060 22.75138 31.52534 41.52707 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C C C C C H H H H H H H -0.162428 0.020794 0.407961 0.350011 -0.436706 -0.387944 -0.377031 -0.526395 0.098559 -0.223306 -0.228563 -0.155372 0.243542 0.243673 0.244648 0.260102 0.237191 0.237421 0.153844 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.162428 0.020794 0.407961 0.350011 -0.193165 -0.144271 -0.132383 -0.266293 0.098559 0.013885 0.008858 -0.001528 0.00000 2.61718022e+00 -9.54363248e-01 -4.15083331e-04 2.02617789e+02 -2.68691095e+00 1.17312364e+02 -2.98552929e-03 2.29162593e-03 4.48393267e+01 -8.3949 -0.0008 -0.0007 -0.0001 9.3183 22.3639 71.4525 156.3146 175.3019 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 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 71.3942 156.2946 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