Gaussian 09 GINC-KIMIK2080 CBGUSER 000279305 EM64L-G09RevD.01 22-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 106.059 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13796.inp" -scrdir="/scratch/" chk=000279305.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000279305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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 1 1 2 3 3 3 4 4 5 6 6 6 7 7 7 5 8 8 4 8 9 5 6 7 10 11 12 13 14 15 1.4221 1.4152 1.2003 1.4339 1.4086 1.0066 1.3646 1.4736 1.4652 1.1019 1.1011 1.1019 1.0991 1.1042 1.1042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 8 3 3 5 1 1 4 4 4 4 10 10 11 5 5 5 13 13 14 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 5 6 6 4 7 7 10 11 12 11 12 12 13 14 15 14 15 15 2 3 3 108.0533 109.4523 124.7018 125.8459 106.7406 121.5936 131.6657 109.6649 114.1882 136.1469 111.743 111.604 111.7417 106.961 107.5478 106.9619 112.1573 111.1545 111.1508 107.8573 107.8577 106.4098 122.7782 106.0888 131.133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 5 5 8 8 9 9 4 4 9 9 3 3 6 6 3 3 3 5 5 5 1 1 1 4 4 4 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 4 7 2 3 5 6 5 6 1 2 1 2 1 7 1 7 10 11 12 10 11 12 13 14 15 13 14 15 -0.0008 179.9825 179.9967 0.0026 0.0029 179.9907 -179.9959 -0.008 -0.0033 -179.9968 179.9954 0.0019 -0.0012 -179.9793 -179.9874 0.0346 -60.2384 -179.9564 60.3255 119.746 0.0281 -119.6901 -179.9971 59.1655 -59.1619 -0.0198 -120.8571 120.8154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1906 LenP2D= 7191. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.68D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01115 0.01226 0.01380 0.01446 0.01525 0.01555 0.01648 0.02071 0.07332 0.07445 0.07473 0.07528 0.13152 0.15990 0.16000 0.16000 0.16000 0.16038 0.16288 0.21671 0.24492 0.24821 0.25136 0.30122 0.33198 0.33219 0.33433 0.33477 0.33624 0.33784 0.34695 0.35976 0.37618 0.39495 0.41269 0.44211 0.46747 0.52784 0.96945 RFO step: Lambda=-1.74773844D-06. 1 2 0.00084262 0.00000059 0.00000053 0.00000036 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 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 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 2.71190 2.72526 2.35117 2.68984 2.63885 1.92232 2.59188 2.83197 2.81822 2.09159 2.08221 2.09159 2.08424 2.08919 2.08919 1.88777 1.95308 2.19782 2.13228 1.85584 2.12999 2.29736 1.90560 2.03139 2.34619 1.94837 1.92634 1.94839 1.87886 1.88002 1.87887 1.92949 1.93940 1.93940 1.88890 1.88889 1.87573 2.17842 1.82248 2.28228 0.00020 -3.14149 -3.14134 -0.00030 -0.00019 3.14147 3.14145 -0.00008 0.00030 3.14130 -3.14133 -0.00034 -0.00001 -3.14149 3.14151 0.00003 -1.05236 -3.14125 1.05302 2.08931 0.00042 -2.08849 3.14149 1.04376 -1.04397 -0.00022 -2.09795 2.09750 -0.00028 0.00039 -0.00069 0.00021 -0.00014 -0.00004 0.00007 0.00003 -0.00006 -0.00002 -0.00007 -0.00002 -0.00003 -0.00001 -0.00001 -0.00013 0.00000 0.00006 -0.00006 -0.00013 0.00006 0.00006 0.00021 0.00008 -0.00030 0.00005 0.00001 0.00005 -0.00004 -0.00004 -0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00004 -0.00004 -0.00028 0.00004 0.00024 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00006 0.00022 0.00012 0.00005 -0.00045 -0.00014 -0.00012 -0.00006 -0.00001 -0.00011 -0.00005 -0.00011 -0.00002 -0.00009 -0.00009 0.00003 0.00010 0.00043 -0.00053 0.00003 0.00014 -0.00017 -0.00009 0.00034 -0.00025 -0.00020 0.00006 -0.00020 0.00011 0.00014 0.00011 -0.00016 -0.00003 -0.00003 0.00005 0.00005 0.00013 -0.00015 -0.00006 0.00021 0.00002 0.00002 0.00003 -0.00004 -0.00002 -0.00001 -0.00002 -0.00001 0.00004 -0.00004 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00001 -0.00006 0.00005 0.00000 -0.00005 0.00000 0.00006 -0.00006 0.00000 0.00006 -0.00006 -0.00069 0.00099 -0.00064 0.00053 -0.00027 -0.00005 0.00018 0.00016 -0.00012 -0.00002 -0.00022 -0.00003 -0.00009 -0.00002 -0.00002 -0.00061 0.00008 0.00036 -0.00044 -0.00057 0.00026 0.00031 0.00089 0.00036 -0.00126 0.00038 0.00000 0.00036 -0.00031 -0.00017 -0.00032 0.00030 0.00024 0.00023 -0.00024 -0.00024 -0.00034 -0.00119 0.00021 0.00098 -0.00067 -0.00049 -0.00093 0.00105 0.00071 0.00051 0.00055 0.00035 -0.00109 0.00105 -0.00094 0.00121 0.00000 -0.00023 0.00023 0.00000 -0.00007 0.00007 0.00023 -0.00033 -0.00019 -0.00003 -0.00010 -0.00016 -0.00005 0.00013 0.00007 0.00018 -0.00075 0.00121 -0.00052 0.00058 -0.00071 -0.00018 0.00006 0.00010 -0.00013 -0.00014 -0.00027 -0.00014 -0.00011 -0.00011 -0.00011 -0.00059 0.00018 0.00079 -0.00096 -0.00054 0.00040 0.00014 0.00080 0.00070 -0.00150 0.00019 0.00006 0.00016 -0.00020 -0.00003 -0.00021 0.00014 0.00021 0.00020 -0.00019 -0.00019 -0.00021 -0.00133 0.00015 0.00118 -0.00064 -0.00047 -0.00089 0.00101 0.00069 0.00050 0.00053 0.00034 -0.00105 0.00102 -0.00090 0.00117 0.00000 -0.00023 0.00021 -0.00001 -0.00004 0.00005 0.00017 -0.00028 -0.00019 -0.00008 -0.00010 -0.00010 -0.00011 0.00013 0.00014 0.00012 2.71115 2.72647 2.35065 2.69043 2.63814 1.92214 2.59194 2.83207 2.81809 2.09146 2.08193 2.09146 2.08413 2.08908 2.08908 1.88718 1.95326 2.19861 2.13132 1.85530 2.13039 2.29750 1.90641 2.03209 2.34469 1.94855 1.92640 1.94856 1.87866 1.87999 1.87867 1.92963 1.93961 1.93961 1.88871 1.88870 1.87552 2.17708 1.82263 2.28347 -0.00045 3.14123 3.14095 0.00072 0.00050 -3.14122 -3.14121 0.00025 -0.00075 -3.14087 3.14095 0.00083 -0.00002 3.14147 -3.14146 0.00003 -1.05240 -3.14120 1.05319 2.08902 0.00023 -2.08857 3.14139 1.04366 -1.04408 -0.00009 -2.09782 2.09762 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000687 0.000129 0.002878 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.574735e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 3 3 3 4 4 5 6 6 6 7 7 7 5 8 8 4 8 9 5 6 7 10 11 12 13 14 15 1.4351 1.4421 1.2442 1.4234 1.3964 1.0173 1.3716 1.4986 1.4913 1.1068 1.1019 1.1068 1.1029 1.1055 1.1056 -DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 4 4 8 3 3 5 1 1 4 4 4 4 10 10 11 5 5 5 13 13 14 1 1 2 1 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 9 9 5 6 6 4 7 7 10 11 12 11 12 12 13 14 15 14 15 15 2 3 3 108.1612 111.9035 125.9257 122.1708 106.3318 122.0393 131.6289 109.183 116.3904 134.4267 111.6332 110.3712 111.6347 107.6509 107.717 107.6514 110.5517 111.1194 111.1197 108.2257 108.2253 107.4714 124.8141 104.4206 130.7653 -DE/DX = -0.0001|-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 = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002 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 8 8 5 5 8 8 9 9 4 4 9 9 3 3 6 6 3 3 3 5 5 5 1 1 1 4 4 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 8 8 4 4 4 4 8 8 8 8 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 4 7 2 3 5 6 5 6 1 2 1 2 1 7 1 7 10 11 12 10 11 12 13 14 15 13 14 0.0113 180.0061 180.0146 -0.017 -0.0108 -180.0073 -180.0082 -0.0048 0.0172 -180.017 180.0148 -0.0194 -0.0007 180.0058 -180.0046 0.0019 -60.2961 -179.9804 60.3336 119.7084 0.024 -119.6619 179.994 59.803 -59.8153 -0.0128 -120.2038 -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 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.298386 0.000000 2.256461 2.376772 0.000000 2.278286 3.499854 1.433893 0.000000 1.422063 3.442935 2.246223 1.364635 0.000000 3.731196 4.850612 2.538031 1.473624 2.589884 0.000000 2.424187 4.694785 3.706321 2.625438 1.465238 3.401966 0.000000 1.415168 1.200281 1.408574 2.320639 2.296147 3.718800 3.640066 0.000000 3.232155 2.788995 1.006604 2.170883 3.211792 2.811691 4.654098 2.158233 0.000000 4.318523 5.176720 2.868960 2.142116 3.301593 1.101861 4.148353 4.128391 2.903150 0.000000 4.139719 5.639614 3.458147 2.139830 2.786231 1.101110 3.096078 4.456078 3.870634 1.770427 0.000000 4.318530 5.177245 2.869518 2.142103 3.301313 1.101864 4.147563 4.128768 2.904060 1.777725 1.770439 0.000000 3.379867 5.565330 4.185644 2.864746 2.137689 3.137302 1.099103 4.433455 5.029841 3.875115 2.499761 3.874070 0.000000 2.712697 4.941647 4.261415 3.326117 2.129324 4.153681 1.104225 4.001741 5.222034 4.707512 3.849997 5.029589 1.780918 0.000000 2.712617 4.941403 4.261119 3.325893 2.129282 4.153563 1.104230 4.001485 5.221710 5.030111 3.850330 4.706413 1.780926 1.768492 0.000000 3.3327054 1.8507261 1.2079545 -9.95690 -9.92003 -9.90901 -1.03894 -0.96306 -0.86979 -0.73812 -0.68820 -0.62788 -0.58565 -0.54372 -0.48675 -0.43795 -0.41575 -0.39995 -0.39177 -0.37994 -0.37418 -0.36814 -0.36072 -0.32558 -0.29728 -0.28772 -0.23535 -0.18363 -0.00890 0.00808 0.04228 0.07129 0.08601 0.10279 0.12550 0.13155 0.14436 0.14602 0.15333 0.16103 0.19347 0.20000 0.22016 0.23855 0.24647 0.27177 0.27369 0.28111 0.30536 0.31644 0.32676 0.36651 0.36886 0.38762 0.40897 0.42733 0.43568 0.52295 0.55500 0.56001 0.57507 0.59477 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0.37514 0.93953 0.18687 -1.21805 -0.61529 0.32012 -0.13812 0.01213 -0.01648 0.34881 -0.53907 -0.32518 -0.18556 -0.18823 -0.59545 -0.46766 0.28370 0.04158 -0.34192 -0.07842 0.50417 -0.81208 -0.01936 0.42002 0.21492 -0.38757 0.06122 -0.14707 -0.07218 0.09553 0.30829 -0.51661 -0.40741 -1.05268 -0.08290 0.49480 -0.85945 -1.16506 -1.53260 0.31537 -1.13539 -0.68337 -0.08620 0.59579 0.84704 -0.05934 -0.20078 -0.09179 -0.03874 0.04514 -0.09383 0.06980 0.02081 -0.01676 0.00150 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13242 0.85922 0.95831 0.89784 1.00712 1.16268 1.25111 0.15823 0.34669 0.46719 1.13244 0.85925 0.97535 0.81239 1.06169 1.28152 1.07575 0.19488 0.41524 0.37424 1.15911 0.83122 0.82217 0.73767 0.96118 0.98499 1.18286 0.10656 0.20319 0.48752 1.17430 0.81421 0.75343 0.29307 0.80812 0.91150 0.87164 -0.10855 -0.00172 0.23053 1.17436 0.81409 0.76550 0.31847 0.74490 0.92470 0.88408 -0.08485 -0.00332 0.21746 1.17414 0.81435 0.72331 0.69650 0.90416 0.91561 0.93730 0.18223 0.21102 0.21107 1.17413 0.81434 0.72485 0.70063 0.91171 0.90605 0.94256 0.18235 0.18443 0.22695 1.17439 0.81434 0.79127 0.12729 0.88127 0.81269 0.82193 0.05957 0.20835 0.15122 0.49170 0.17967 0.50848 0.24876 0.50799 0.24920 0.50848 0.24874 0.50888 0.26677 0.50595 0.24374 0.50594 0.24374 -5.2363 -2.6786 0.0003 5.8816 -54.2054 -40.1195 -47.3422 -3.3667 0.0004 0.0008 -6.9830 7.1028 -0.1198 -3.3667 0.0004 0.0008 -24.3325 -10.7050 0.0063 2.7533 -1.9715 -0.0001 7.9878 1.9374 0.0008 0.0001 -805.4500 -410.7464 -58.1609 -3.1002 0.0008 -18.2911 -0.0033 -0.0101 -0.0079 -187.7362 -131.8222 -78.5746 -0.0039 -0.0005 0.4616 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.382555 0.000000 2.243395 2.401437 0.000000 2.287826 3.553550 1.423404 0.000000 1.435078 3.528087 2.237237 1.371564 0.000000 3.766468 4.914358 2.556402 1.498616 2.618763 0.000000 2.487185 4.833647 3.719978 2.639868 1.491336 3.411475 0.000000 1.442146 1.244185 1.396420 2.336460 2.330103 3.753430 3.716609 0.000000 3.220974 2.751655 1.017250 2.181746 3.219942 2.850483 4.682794 2.120724 0.000000 4.352842 5.229277 2.892957 2.166544 3.330918 1.106823 4.160388 4.158646 2.947281 0.000000 4.156972 5.700446 3.459890 2.146986 2.793319 1.101856 3.070919 4.480033 3.900789 1.782898 0.000000 4.352742 5.229478 2.893226 2.166564 3.330715 1.106824 4.159948 4.158878 2.947688 1.787659 1.782904 0.000000 3.421484 5.665620 4.157739 2.839110 2.143686 3.092242 1.102930 4.473539 5.016460 3.832909 2.427414 3.832457 0.000000 2.787652 5.102321 4.281931 3.340737 2.152778 4.159198 1.105549 4.092565 5.255135 4.713632 3.817303 5.039911 1.789252 0.000000 2.787746 5.102375 4.281850 3.340624 2.152783 4.158977 1.105551 4.092685 5.254984 5.040086 3.817245 4.712828 1.789249 1.782803 0.000000 3.3303980 1.7793576 1.1770886 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1902 LenP2D= 7163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.74D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -399.231416943070 -399.158419278970 0.072997664100 -399.363283082546 -0.204863803576 -399.382407805065 -0.019124722519 -399.434784695953 -0.052376890888 -399.440099104763 -0.005314408810 -399.440685975881 -0.000586871118 -399.440740506481 -0.000054530599 -399.440747192008 -0.000006685527 -399.440813449567 -0.000066257559 -399.440813560315 -0.000000110748 -399.440813594820 -0.000000034505 -399.440813614830 -0.000000020010 -399.440813620091 -0.000000005261 -399.440813620741 -0.000000000649 -399.440813620746 -0.000000000005 -399.440813620751 -0.000000000006 -399.440813620755 -0.000000000004 -399.440813621 18 3.979804501823e+02 -1.674697544066e+03 5.068993108789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10935184. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.06010718e+00 -1.05384927e+00 1.06994313e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.005505620 0.004399687 0.000006627 0.070236626 -0.001476795 0.000004478 -0.013898221 0.022255750 0.000002934 0.010769207 0.001116577 -0.000020146 0.002871022 -0.003529492 0.000010622 -0.011909596 -0.006851547 0.000010838 -0.012451927 0.011067385 -0.000003800 -0.045098910 -0.015510053 -0.000011797 0.006801586 -0.006957487 0.000000768 0.000056405 -0.002601470 -0.002633952 0.000092789 0.001582475 0.000000845 0.000049976 -0.002604490 0.002634094 -0.001965478 -0.001611794 0.000000536 -0.000022724 0.000361342 -0.001542082 -0.000025134 0.000359915 0.001540037 0.070236626 0.013895095 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -399.446270729602 -399.446278932505 -0.000008202903 -399.446276460311 0.000002472194 -399.446281648317 -0.000005188006 -399.446281836691 -0.000000188374 -399.446281843912 -0.000000007221 -399.446281845923 -0.000000002011 -399.446281846589 -0.000000000666 -399.446281846615 -0.000000000026 -399.446281846615 0.000000000000 -399.446281847 10 3.976407642187e+02 -1.666620026885e+03 5.030718917789e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10934683. IVT= 46216 IEndB= 46216 NGot= 402653184 MDV= 392636624 LenX= 392636624 LenY= 392627347 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= 4465 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 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 -18.816243 -18.746025 -14.055954 -10.044099 -9.967350 -9.961791 -9.924994 -9.914140 -1.026490 -0.942647 -0.872454 -0.736884 -0.684818 -0.629715 -0.585617 -0.543619 -0.486302 -0.433699 -0.412338 -0.398728 -0.389719 -0.379637 -0.375533 -0.368945 -0.361036 -0.323729 -0.295334 -0.287688 -0.232036 -0.186134 -0.015957 0.001148 0.036501 0.068097 0.078840 0.099641 0.117812 0.123342 0.141210 0.142080 0.146913 0.154074 0.189736 0.192589 0.219949 0.232795 0.243646 0.265373 0.275132 0.281303 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2.627545 2.719228 2.678324 2.660756 2.897477 2.767305 3.158643 2.964724 2.717334 2.984659 2.633229 2.504067 2.559336 2.672918 2.759506 3.112970 2.610943 2.886086 3.511142 5.087597 5.353931 57.404971 57.396155 57.405140 57.386876 57.391218 80.075513 105.846309 105.845896 3.976407642187D+02 PT189.200S 2018-03-22T21:46:59.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.240793 -0.182746 -0.476478 0.253472 0.244605 -0.769690 -0.768005 0.157682 0.328630 0.242761 0.242810 0.242782 0.224346 0.250310 0.250314 0.00000 -9.96179 -9.92499 -9.91414 -1.02649 -0.94265 -0.87245 -0.73688 -0.68482 -0.62971 -0.58562 -0.54362 -0.48630 -0.43370 -0.41234 -0.39873 -0.38972 -0.37964 -0.37553 -0.36894 -0.36104 -0.32373 -0.29533 -0.28769 -0.23204 -0.18613 -0.01596 0.00115 0.03650 0.06810 0.07884 0.09964 0.11781 0.12334 0.14121 0.14208 0.14691 0.15407 0.18974 0.19259 0.21995 0.23279 0.24365 0.26537 0.27513 0.28130 0.30149 0.31519 0.32068 0.35845 0.36100 0.38664 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0.00258 -0.00290 -0.00253 0.04212 0.07626 0.06907 0.03025 -0.05497 0.05642 0.05714 0.00054 0.06466 -0.05599 0.19258 0.08618 0.09733 0.06005 0.03504 -0.08483 -0.03465 -0.00351 -0.06776 -0.07592 0.04230 -0.02437 -0.03276 -0.01246 0.04966 -0.03898 -0.00453 -0.08589 -0.05191 0.04201 0.01730 -0.07250 -0.02539 0.00360 -0.03563 0.00566 -0.01117 0.02488 -0.08086 -0.01336 -0.03311 -0.00547 -0.05927 -0.04929 0.01595 -0.04060 -0.02798 -0.03317 -0.02528 -0.04225 -0.05278 0.11541 -0.04538 -0.13463 0.02680 -0.06028 0.07016 -0.09528 -0.14189 0.10543 0.21722 0.11778 -0.22359 0.12352 0.36726 0.64244 0.82844 -0.11649 0.37246 0.17638 -0.46785 -0.55690 -0.43384 0.01055 0.04361 0.01919 0.00719 -0.00272 0.00508 -0.00022 -0.00263 0.00088 0.00020 0.00040 0.00002 -0.00032 0.00071 0.00012 0.00111 0.00067 0.00322 -0.00972 0.00373 0.00036 -0.00180 0.00472 0.02056 0.00383 -0.02269 0.02457 0.03850 -0.00814 0.03294 -0.04654 0.11748 0.04777 0.06531 0.05067 0.02076 -0.04892 -0.03371 -0.00624 -0.11527 -0.21869 0.08322 0.03206 -0.37730 -0.50337 0.39839 -0.46327 -0.14769 -1.11896 -0.54964 0.89448 0.35533 -1.23300 -0.66582 0.32775 -0.12302 0.03230 0.01687 0.25208 -0.62621 -0.31480 -0.18765 -0.04584 -0.39569 -0.55303 0.28986 0.04820 -0.37488 -0.06296 -0.17585 -0.86575 -0.02633 0.26448 -0.21123 -0.46640 0.04723 -0.16272 -0.14079 0.07038 0.34910 -0.34764 -0.55057 -1.07647 0.05397 -0.41527 -0.87950 -1.09758 -1.58390 0.41519 -0.98667 0.45870 0.28104 0.64219 0.80618 -0.10832 -0.21629 -0.08768 -0.02918 0.04636 -0.09781 0.05981 0.02003 -0.02086 -0.00192 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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13246 0.85920 0.95904 0.90809 0.99583 1.15921 1.24607 0.16887 0.35358 0.46941 1.13253 0.85917 0.97891 0.83675 1.02329 1.27445 1.08248 0.21137 0.42926 0.39180 1.15912 0.83121 0.82463 0.73280 0.96611 0.98856 1.17555 0.09300 0.20911 0.47864 1.17432 0.81424 0.75363 0.30619 0.80433 0.90799 0.86916 -0.10141 -0.01204 0.23105 1.17441 0.81411 0.76408 0.34638 0.73782 0.91660 0.87773 -0.08159 -0.00393 0.21940 1.17417 0.81436 0.72294 0.70420 0.89541 0.91004 0.93501 0.18026 0.20769 0.21213 1.17416 0.81435 0.72468 0.70936 0.89923 0.90285 0.94236 0.17685 0.18278 0.22817 1.17447 0.81436 0.79134 0.15037 0.87036 0.79471 0.81282 0.04789 0.20938 0.15996 0.48735 0.17909 0.50649 0.25151 0.50797 0.25111 0.50649 0.25150 0.50760 0.26997 0.50544 0.24521 0.50544 0.24521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.251759 -0.220026 -0.458708 0.252550 0.234990 -0.756209 -0.754796 0.174332 0.333567 0.241998 0.240920 0.242014 0.222427 0.249349 0.249350 0.00000 -2.18975972e+00 -1.04585030e+00 -1.37676188e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5658 -2.6583 -0.0003 6.1680 -55.0233 -40.1021 -47.4951 -3.2376 -0.0008 -0.0003 -7.4831 7.4381 0.0451 -3.2376 -0.0008 -0.0003 -30.2609 -10.2161 0.0048 1.5164 -0.8610 -0.0015 6.9364 1.9710 0.0010 -0.0007 -845.3045 -410.5350 -58.5734 4.4716 -0.0061 -13.8026 -0.0104 -0.0108 -0.0094 -192.0009 -136.6839 -78.1834 -0.0041 -0.0030 1.8388 0 -399.4462818 5.804E-9 2.516E-4 -5.5635223,5.530014,0.0335083,-2.4070521,-0.0006205,-0.0002477 C01 [X(C5H7N1O2)] -2.1897597 -1.0458503 -0.0001377 @ -0.000380293 0.000423246 -0.000027534 -0.000688801 0.000217674 -0.000025204 0.000178500 0.000086899 -0.000023833 -0.000476221 -0.000007103 0.000006254 0.000628879 0.000189533 0.000006058 0.000017950 0.000030031 -0.000002704 -0.000021757 -0.000225500 -0.000002558 0.000761596 -0.000801797 0.000072842 0.000049448 0.000058560 -0.000004141 -0.000042417 -0.000000354 0.000021598 0.000049421 -0.000059256 0.000001044 -0.000040916 -0.000000266 -0.000021609 0.000015099 0.000050857 0.000000156 -0.000025590 0.000018977 0.000024846 -0.000024900 0.000018500 -0.000025216 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000279305 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14125.inp" -scrdir="/scratch/" chk=000279305-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 000279305 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 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 (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| 0.000795 0.000252 0.004569 0.001421 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.019740e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 366.4610657675 94 220 94 30 30 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.382555 0.000000 2.243394 2.401438 0.000000 2.287826 3.553550 1.423404 0.000000 1.435078 3.528088 2.237237 1.371564 0.000000 3.766468 4.914358 2.556402 1.498616 2.618763 0.000000 2.487185 4.833647 3.719978 2.639868 1.491336 3.411475 0.000000 1.442146 1.244186 1.396420 2.336460 2.330104 3.753430 3.716609 0.000000 3.220974 2.751655 1.017251 2.181746 3.219942 2.850483 4.682795 2.120725 0.000000 4.352841 5.229277 2.892956 2.166543 3.330918 1.106822 4.160388 4.158646 2.947281 0.000000 4.156972 5.700446 3.459890 2.146985 2.793318 1.101856 3.070919 4.480033 3.900789 1.782897 0.000000 4.352742 5.229479 2.893226 2.166564 3.330714 1.106823 4.159949 4.158879 2.947689 1.787658 1.782904 0.000000 3.421484 5.665621 4.157738 2.839110 2.143685 3.092242 1.102931 4.473539 5.016460 3.832909 2.427413 3.832457 0.000000 2.787652 5.102321 4.281931 3.340738 2.152778 4.159198 1.105549 4.092566 5.255136 4.713632 3.817302 5.039911 1.789252 0.000000 2.787746 5.102376 4.281850 3.340624 2.152783 4.158978 1.105551 4.092686 5.254985 5.040086 3.817245 4.712829 1.789249 1.782804 0.000000 C5H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:6,7,4,5,8,3,2,1/CRV:3.3,4.3,5.3,7.1/rA:15OO1NC3C3CCC3HHHHHHH/rB:;;s3;s1s4;s4;s5;s1s2s3;s3;s6;s6;s6;s7;s7;s7;/rC:;;;;;;;;;;;;;;; 3.3303974 1.7793574 1.1770884 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= 1953 NPrTT= 10059 LenC2= 1902 LenP2D= 7163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 1.74D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 92 92 92 92 92 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -399.238744525557 -399.114375727690 0.124368797867 -399.356145161485 -0.241769433795 -399.374594603292 -0.018449441806 -399.437076238323 -0.062481635031 -399.445119358262 -0.008043119939 -399.446120068089 -0.001000709827 -399.446190749487 -0.000070681397 -399.446200114702 -0.000009365215 -399.446279010140 -0.000078895438 -399.446278776824 0.000000233315 -399.446279151796 -0.000000374972 -399.446279175313 -0.000000023517 -399.446279186029 -0.000000010716 -399.446279187157 -0.000000001128 -399.446279187243 -0.000000000086 -399.446279187250 -0.000000000006 -399.446279187250 0.000000000000 -399.446279187 18 3.976407736105e+02 -1.666620019656e+03 5.030719010908e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10934839. IVT= 46372 IEndB= 46372 NGot= 402653184 MDV= 392636468 LenX= 392636468 LenY= 392627191 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10928080. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 1.24D+02 6.47D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 6.74D+01 2.16D+00. 45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 2.60D-01 7.36D-02. 45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 1.30D-04 2.56D-03. 27 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 2.92D-08 2.96D-05. 6 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 6.74D-12 4.35D-07. 1 vectors produced by pass 6 Test12= 4.00D-15 2.08D-09 XBig12= 1.13D-15 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 214 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.577 -1.223 73.172 -0.001 -0.001 38.616 149.611 -2.149 139.419 -0.004 -0.003 58.132 (Enter /mnt/data/applications/G09/g09/l716.exe) PT236.300S 2018-03-22T21:48:05.000+01:00 -18.81624 -18.74602 -14.05595 -10.04410 -9.96735 -9.96179 -9.92499 -9.91414 -1.02649 -0.94265 -0.87245 -0.73688 -0.68482 -0.62971 -0.58562 -0.54362 -0.48630 -0.43370 -0.41234 -0.39873 -0.38972 -0.37964 -0.37553 -0.36894 -0.36104 -0.32373 -0.29533 -0.28769 -0.23203 -0.18613 -0.01596 0.00115 0.03650 0.06809 0.07884 0.09964 0.11781 0.12334 0.14120 0.14208 0.14691 0.15407 0.18974 0.19259 0.21995 0.23279 0.24365 0.26537 0.27513 0.28130 0.30148 0.31519 0.32067 0.35844 0.36100 0.38665 0.40429 0.41871 0.42512 0.49265 0.54866 0.55804 0.56612 0.59394 0.62813 0.71775 0.72356 0.78721 0.80024 0.82663 0.84107 0.87244 0.88641 0.95166 0.97953 1.01388 1.01969 1.07542 1.09072 1.13542 1.19293 1.21961 1.27816 1.31995 1.63203 1.71167 22.33358 22.38348 22.57896 22.61559 22.67846 31.44797 41.50318 41.53169 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.251749 -0.220011 -0.458728 0.252598 0.234950 -0.756222 -0.754785 0.174306 0.333574 0.242004 0.240926 0.242020 0.222422 0.249348 0.249349 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.251749 -0.220011 -0.125155 0.252598 0.234950 -0.031272 -0.033667 0.174306 0.00000 2.16048017e+00 1.10504883e+00 -1.36788158e-04 8.35772349e+01 -1.22297981e+00 7.31723253e+01 -9.09365434e-04 -1.08975349e-03 3.86163740e+01 -13.7792 -0.0001 0.0007 0.0007 6.4104 7.8280 132.1762 157.6774 163.7871 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 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 132.1734 157.6664 163.7823 211.1087 249.8566 295.5270 330.2353 521.5401 565.8847 595.6833 598.6165 611.4197 687.0387 780.4793 841.0220 931.0829 977.6807 1045.0498 1050.1889 1070.0937 1201.9628 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