Gaussian 09 GINC-KIMIK2029 CBGUSER 000127089 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,9,11,6,7,4,5,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s4;s2s7s8;s3s9;s1;s6;s7;s9;s3;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19218.inp" -scrdir="/scratch/" chk=000127089.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000127089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 11 12 12 12 8 12 10 18 5 11 16 5 6 9 7 8 13 10 14 10 11 15 17 19 20 21 1.3642 1.4254 1.3647 0.973 1.3767 1.3692 1.0105 1.3966 1.409 1.423 1.3993 1.3995 1.083 1.3978 1.0853 1.3934 1.3758 1.0814 1.0809 1.0951 1.0954 1.0955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 10 5 5 11 5 5 6 3 3 4 4 4 8 5 5 10 1 1 6 4 4 11 2 2 7 3 3 9 1 1 1 19 19 20 1 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 12 12 12 12 18 11 16 16 6 9 9 4 7 7 8 13 13 10 14 14 6 10 10 11 15 15 7 8 8 9 17 17 19 20 21 20 21 21 116.9626 108.328 110.1775 124.8656 124.9569 118.7662 107.0654 134.1684 107.1113 130.2261 122.6626 119.1964 116.4839 124.3196 117.5505 121.1518 121.2977 118.9308 120.2835 120.7856 107.7221 126.8733 125.4047 118.8119 120.1495 121.0386 107.9238 120.6115 131.4648 107.0848 111.6839 111.6843 106.7655 106.7619 112.4579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 12 12 8 8 8 18 18 11 11 16 16 5 5 16 16 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 13 13 5 5 14 14 1 1 6 6 4 4 15 15 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 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 8 8 12 12 12 10 10 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 6 10 19 20 21 7 8 4 7 4 7 9 17 9 17 3 7 3 7 8 13 8 13 11 15 11 15 10 14 10 14 1 10 1 10 2 8 2 8 2 7 2 7 3 17 3 17 0.0085 -179.9964 179.996 63.4471 -63.4592 179.9982 0.0077 -0.0058 179.9942 -179.9994 0.0006 0.0074 179.9956 -179.999 -0.0108 -179.9996 0.0005 0.002 -179.998 0.0137 179.9957 -179.9884 -0.0063 0.0024 179.9959 -179.9957 -0.0022 179.9904 0.0012 -0.0096 -179.9989 179.9762 -0.0188 -0.0043 -179.9993 -179.9858 0.0046 0.0034 179.9938 0.0049 -179.9854 179.9998 0.0095 -0.0059 -179.9924 -179.9995 0.014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3876 LenP2D= 13844. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 2.51D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01356 0.01939 0.02002 0.02030 0.02043 0.02055 0.02083 0.02101 0.02108 0.02130 0.02139 0.02151 0.02158 0.02158 0.02165 0.02286 0.10212 0.10646 0.14544 0.16000 0.16000 0.16000 0.16000 0.16000 0.16054 0.16390 0.16611 0.21539 0.22434 0.23709 0.23924 0.24333 0.25037 0.25381 0.28707 0.34103 0.34192 0.34215 0.35377 0.35765 0.35831 0.35898 0.37595 0.39055 0.40086 0.41988 0.44094 0.45222 0.45619 0.45888 0.46350 0.47061 0.48413 0.50133 0.52345 0.53808 0.55312 RFO step: Lambda=-1.32531033D-05. 1 2 3 0.00126053 0.00000167 0.00000000 0.00000163 0.00000074 0.00000074 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.67472 2.75362 2.65147 1.87968 2.64685 2.65489 1.92216 2.72104 2.69140 2.73779 2.67325 2.64754 2.06811 2.64754 2.06663 2.71847 2.63514 2.05734 2.05702 2.07933 2.09387 2.09386 2.04882 1.88231 1.90873 2.18489 2.18957 2.08088 1.86964 2.33267 1.86974 2.27130 2.14214 2.06128 2.10329 2.11861 2.04245 2.15713 2.08360 2.20481 1.95262 2.12575 1.87376 2.21611 2.19332 2.09195 2.07738 2.11386 1.90292 2.11282 2.26745 1.84766 1.93819 1.93820 1.91548 1.91547 1.90810 0.00008 -3.14152 3.14153 1.06351 -1.06363 -3.14158 0.00001 -0.00001 3.14158 -3.14157 0.00002 0.00002 3.14157 3.14157 -0.00006 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14158 -3.14159 -0.00001 3.14159 0.00000 -0.00001 3.14159 3.14158 -0.00001 -0.00001 -3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00001 -3.14158 3.14159 0.00000 -0.00002 -3.14157 -3.14159 0.00005 0.00160 0.00131 -0.00069 -0.00022 -0.00049 -0.00054 -0.00005 -0.00080 0.00011 -0.00050 0.00007 0.00016 -0.00030 -0.00027 -0.00006 -0.00016 -0.00006 -0.00002 -0.00016 -0.00019 -0.00027 -0.00027 0.00011 -0.00038 -0.00009 0.00001 0.00007 -0.00002 0.00006 -0.00004 0.00018 -0.00035 0.00017 -0.00008 -0.00022 0.00030 0.00000 -0.00018 0.00018 -0.00008 0.00009 -0.00001 -0.00015 -0.00001 0.00016 0.00003 0.00002 -0.00006 0.00000 -0.00008 0.00008 -0.00030 -0.00016 -0.00016 0.00012 0.00012 0.00036 0.00000 0.00000 0.00000 0.00012 -0.00012 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 0.00127 0.00160 0.00038 0.00058 -0.00037 -0.00043 -0.00011 -0.00084 -0.00018 -0.00062 -0.00003 -0.00078 -0.00031 -0.00026 -0.00018 0.00000 -0.00070 -0.00012 -0.00014 -0.00053 -0.00017 -0.00017 -0.00220 0.00012 0.00018 -0.00004 -0.00015 0.00005 -0.00012 0.00007 -0.00005 -0.00020 0.00025 -0.00028 0.00087 -0.00059 -0.00015 0.00031 -0.00016 -0.00008 -0.00042 0.00050 0.00040 -0.00033 -0.00006 0.00125 -0.00088 -0.00037 -0.00042 0.00017 0.00025 0.00035 -0.00061 -0.00061 0.00069 0.00069 -0.00044 0.00000 -0.00001 0.00000 -0.00071 0.00071 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 0.00000 -0.00001 0.00305 0.00299 -0.00154 -0.00065 -0.00085 -0.00073 -0.00004 -0.00139 0.00044 -0.00083 0.00022 0.00059 -0.00062 -0.00058 -0.00003 0.00002 0.00035 0.00003 -0.00036 -0.00034 -0.00069 -0.00069 0.00075 -0.00341 -0.00063 0.00008 0.00054 -0.00012 0.00027 -0.00015 0.00061 -0.00125 0.00064 -0.00036 -0.00155 0.00191 -0.00021 -0.00105 0.00126 -0.00029 0.00019 0.00010 -0.00070 -0.00018 0.00089 -0.00042 0.00048 -0.00006 0.00045 -0.00066 0.00021 -0.00275 -0.00071 -0.00072 0.00052 0.00052 0.00297 -0.00002 -0.00001 0.00001 0.00142 -0.00139 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00432 0.00459 -0.00116 -0.00007 -0.00122 -0.00116 -0.00015 -0.00223 0.00026 -0.00145 0.00019 -0.00019 -0.00094 -0.00084 -0.00022 0.00002 -0.00035 -0.00009 -0.00049 -0.00086 -0.00086 -0.00085 -0.00145 -0.00329 -0.00044 0.00005 0.00040 -0.00007 0.00016 -0.00009 0.00056 -0.00145 0.00089 -0.00064 -0.00069 0.00132 -0.00036 -0.00074 0.00110 -0.00037 -0.00023 0.00060 -0.00031 -0.00052 0.00083 0.00083 -0.00040 -0.00042 0.00003 -0.00049 0.00047 -0.00240 -0.00132 -0.00133 0.00121 0.00121 0.00253 -0.00002 -0.00002 0.00001 0.00071 -0.00068 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00001 0.00000 -0.00004 2.67904 2.75821 2.65031 1.87961 2.64563 2.65373 1.92201 2.71882 2.69166 2.73634 2.67344 2.64735 2.06717 2.64670 2.06642 2.71849 2.63479 2.05725 2.05653 2.07847 2.09301 2.09301 2.04737 1.87902 1.90829 2.18493 2.18996 2.08081 1.86979 2.33258 1.87030 2.26985 2.14303 2.06065 2.10260 2.11994 2.04210 2.15639 2.08470 2.20444 1.95240 2.12635 1.87345 2.21559 2.19414 2.09278 2.07697 2.11343 1.90294 2.11233 2.26791 1.84525 1.93687 1.93687 1.91669 1.91668 1.91062 0.00006 -3.14153 3.14155 1.06422 -1.06431 -3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00002 -0.00001 3.14158 3.14156 -0.00003 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14159 3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001596 0.000271 0.005533 0.001261 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.218001e-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 R21 R22 1 1 2 2 3 3 3 4 4 4 5 6 6 7 7 8 9 9 11 12 12 12 8 12 10 18 5 11 16 5 6 9 7 8 13 10 14 10 11 15 17 19 20 21 1.4154 1.4572 1.4031 0.9947 1.4007 1.4049 1.0172 1.4399 1.4242 1.4488 1.4146 1.401 1.0944 1.401 1.0936 1.4386 1.3945 1.0887 1.0885 1.1003 1.108 1.108 -DE/DX = 0.0016|-DE/DX = 0.0013|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 8 10 5 5 11 5 5 6 3 3 4 4 4 8 5 5 10 1 1 6 4 4 11 2 2 7 3 3 9 1 1 1 19 19 20 1 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 12 12 12 12 18 11 16 16 6 9 9 4 7 7 8 13 13 10 14 14 6 10 10 11 15 15 7 8 8 9 17 17 19 20 21 20 21 21 117.3888 107.8486 109.3621 125.1848 125.4531 119.2257 107.1223 133.652 107.1282 130.1361 122.7357 118.1028 120.5095 121.3877 117.024 123.5944 119.3816 126.3264 111.877 121.7966 107.3585 126.9737 125.6678 119.8599 119.025 121.1151 109.029 121.0558 129.9152 105.8629 111.0503 111.0504 109.7487 109.7485 109.3258 -DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 12 12 8 8 8 18 18 11 11 16 16 5 5 16 16 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 13 13 5 5 14 14 1 1 6 6 4 4 15 1 1 1 1 1 2 2 3 3 3 3 3 3 3 3 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 8 8 12 12 12 10 10 5 5 5 5 11 11 11 11 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 6 10 19 20 21 7 8 4 7 4 7 9 17 9 17 3 7 3 7 8 13 8 13 11 15 11 15 10 14 10 14 1 10 1 10 2 8 2 8 2 7 2 7 3 17 3 0.0048 -179.9956 179.9967 60.9347 -60.9416 -179.9995 0.0007 -0.0006 -180.0009 -179.9984 0.0013 0.001 179.9988 179.9988 -0.0035 -179.9999 0.0004 0.0001 -179.9997 0.0002 179.9997 180.0003 -0.0002 0.0005 179.9993 180.0004 -0.0007 -180.0004 0.0001 -0.0007 179.9998 -180.0009 -0.0004 -0.0004 -180.0 180.0006 0.0005 0.0002 -180.0 0.0003 -179.9995 -180.0001 0.0001 -0.0009 -179.9984 -179.9998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 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4.921805 3.257174 4.263658 2.160125 7.289033 5.456787 2.899957 4.271213 0.000000 7.115975 7.010015 2.176346 3.360740 3.314982 4.750772 4.656428 5.731221 2.253297 5.697875 1.088530 7.662584 5.226609 5.102907 2.728170 2.558551 0.000000 2.068060 0.994686 5.700582 4.613952 4.353851 3.824132 3.234196 2.425969 6.061885 1.952849 6.576627 3.453458 4.531958 3.609503 6.795651 6.143599 7.643047 0.000000 2.051960 4.489889 7.449382 5.405452 6.104893 3.994193 5.724626 3.341180 6.585445 4.414987 7.692214 1.100335 3.734589 6.572989 6.774229 8.253269 8.744183 3.661577 0.000000 2.123882 4.636540 6.432731 4.269430 5.201626 2.901001 5.161157 2.769007 5.280300 4.087248 6.470924 1.108026 2.427695 6.140988 5.358305 7.318094 7.475360 4.080712 1.806206 0.000000 2.123883 4.636613 6.432807 4.269484 5.201702 2.901037 5.161244 2.769057 5.280343 4.087326 6.470987 1.108025 2.427683 6.141083 5.358331 7.318182 7.475417 4.080772 1.806203 1.807773 0.000000 1.8579094 0.6680996 0.4929739 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3859 LenP2D= 13720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.25D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.635641958110 -552.684194576016 -0.048552617906 -552.796732086043 -0.112537510026 -552.812218629646 -0.015486543603 -552.824210825894 -0.011992196249 -552.825423322021 -0.001212496127 -552.825442384558 -0.000019062538 -552.825451314549 -0.000008929991 -552.825456334625 -0.000005020076 -552.825456255451 0.000000079174 -552.825456460105 -0.000000204654 -552.825456498665 -0.000000038560 -552.825456503968 -0.000000005303 -552.825456504073 -0.000000000105 -552.825456504120 -0.000000000047 -552.825456504118 0.000000000002 -552.825456504 16 5.511302169694e+02 -2.642341015228e+03 8.627910733002e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.61959846e-01 -6.21096114e-01 1.35198998e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.038305484 0.022242494 -0.000000268 0.011796769 0.025769736 -0.000000299 -0.010138958 0.032058966 -0.000007917 0.014716099 -0.017014241 -0.000015138 0.004368081 0.022552753 0.000000644 -0.015908049 -0.001102245 0.000018689 -0.001678051 0.003288523 0.000007527 -0.032231350 -0.045159388 -0.000010192 -0.004936673 -0.027458674 -0.000013978 -0.019398060 0.014829175 0.000007367 -0.016435645 -0.009791140 0.000018495 0.019843149 -0.009995908 0.000016698 0.006080271 -0.004348596 -0.000002662 0.003361339 0.006614607 -0.000001545 -0.000467978 -0.005233613 0.000001430 -0.002609263 0.005593282 0.000000114 -0.004541931 -0.002939937 -0.000002643 0.018162561 -0.004366389 0.000000744 0.005844230 0.003547862 -0.000001358 -0.007065679 -0.004547405 -0.003666235 -0.007066346 -0.004539862 0.003650525 0.045159388 0.013380551 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -552.842215908061 -552.842328096918 -0.000112188858 -552.842297375110 0.000030721808 -552.842350831082 -0.000053455972 -552.842351959374 -0.000001128291 -552.842341362852 0.000010596522 -552.842341407803 -0.000000044951 -552.842341423059 -0.000000015257 -552.842341462162 -0.000000039102 -552.842341465122 -0.000000002960 -552.842341465268 -0.000000000146 -552.842341465274 -0.000000000006 -552.842341465277 -0.000000000003 -552.842341465 13 5.502214352085e+02 -2.617792359557e+03 8.511288486729e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -18.798692 -18.774661 -14.037100 -9.956104 -9.955796 -9.955586 -9.932270 -9.926728 -9.902321 -9.899158 -9.898561 -9.886881 -0.978167 -0.947385 -0.889347 -0.760480 -0.704979 -0.680744 -0.650889 -0.632156 -0.558715 -0.538818 -0.523203 -0.510616 -0.464656 -0.450183 -0.434351 -0.416217 -0.399675 -0.377496 -0.375331 -0.372238 -0.370093 -0.351222 -0.338577 -0.323429 -0.293456 -0.289516 -0.286324 -0.251564 -0.230283 -0.176332 -0.163486 -0.034096 0.004455 0.025712 0.031348 0.056964 0.085843 0.095546 0.105301 0.123792 0.129294 0.131490 0.140505 0.155693 0.164788 0.169907 0.178373 0.192338 0.202321 0.212783 0.224544 0.228592 0.259659 0.278587 0.282977 0.290325 0.311358 0.314116 0.317180 0.334136 0.341519 0.353232 0.365443 0.369486 0.382669 0.394924 0.398574 0.406761 0.416120 0.421748 0.432253 0.432770 0.446540 0.466444 0.476144 0.498235 0.526170 0.541898 0.570773 0.582002 0.595320 0.638725 0.660171 0.687718 0.695862 0.702679 0.729639 0.751302 0.770321 0.814610 0.828945 0.848062 0.864022 0.903974 0.937301 0.952737 0.974819 0.986177 1.009112 1.033489 1.043396 1.060025 1.083628 1.121501 1.156058 1.163039 1.204875 1.206587 1.309493 1.330627 1.378337 1.468208 1.750464 1.794481 22.261929 22.491551 22.510298 22.534846 22.602464 22.651682 22.706703 22.734727 22.795305 31.498716 41.538107 41.556900 29.116924 29.117036 22.045572 15.956780 15.955656 15.958533 15.954625 15.957231 15.954368 15.953891 15.954489 15.955325 2.469858 2.654876 1.824784 1.644739 1.654979 1.726403 1.711099 1.725686 1.561721 1.715139 1.562402 1.415382 1.695224 1.619961 1.485375 1.173475 1.224780 1.379360 1.532039 1.642913 1.094280 1.491173 1.366194 1.728047 2.181763 1.951762 1.784318 1.574601 1.372605 1.610743 1.654606 1.564060 1.829917 1.893020 1.555856 1.264819 1.223400 1.796754 1.376415 1.584076 1.901034 1.163115 1.327328 1.466022 1.163423 1.576580 1.652227 1.349096 1.570145 1.803714 1.603338 1.135748 1.825433 1.280773 1.701385 1.811090 1.320811 1.558970 1.418704 1.489660 1.830293 1.738071 2.416907 1.465612 2.118720 1.860514 1.462465 1.670463 2.114953 2.111422 2.460202 1.507539 2.326756 1.525181 2.110429 2.103861 1.674036 2.166792 1.941533 2.714253 2.559064 3.013219 2.761570 2.277482 2.618663 2.588331 2.561757 2.208314 2.775269 2.773864 2.984212 2.895006 2.591934 2.606510 3.038144 2.663594 2.915663 2.788286 2.978262 2.807009 2.492171 2.646443 2.706805 2.842595 2.809358 2.839688 2.824987 2.847012 2.796504 2.907287 2.960361 3.724184 5.079071 5.398465 57.410360 57.399493 57.390014 57.413287 57.406820 57.400191 57.394856 57.394641 57.381834 80.072862 105.845514 105.840933 5.502214352085D+02 PT418.800S Thu Jul 6 23:53:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.281460 -0.422575 -0.374767 0.316890 0.242718 -0.560203 -0.474113 0.184916 -0.415872 0.200600 -0.264566 -0.555485 0.261926 0.252796 0.254911 0.302995 0.255560 0.371708 0.247426 0.228302 0.228293 0.00000 -9.95559 -9.93227 -9.92673 -9.90232 -9.89916 -9.89856 -9.88688 -0.97817 -0.94739 -0.88935 -0.76048 -0.70498 -0.68074 -0.65089 -0.63216 -0.55871 -0.53882 -0.52320 -0.51062 -0.46466 -0.45018 -0.43435 -0.41622 -0.39968 -0.37750 -0.37533 -0.37224 -0.37009 -0.35122 -0.33858 -0.32343 -0.29346 -0.28952 -0.28632 -0.25156 -0.23028 -0.17633 -0.16349 -0.03410 0.00445 0.02571 0.03135 0.05696 0.08584 0.09555 0.10530 0.12379 0.12929 0.13149 0.14051 0.15569 0.16479 0.16991 0.17837 0.19234 0.20232 0.21278 0.22454 0.22859 0.25966 0.27859 0.28298 0.29032 0.31136 0.31412 0.31718 0.33414 0.34152 0.35323 0.36544 0.36949 0.38267 0.39492 0.39857 0.40676 0.41612 0.42175 0.43225 0.43277 0.44654 0.46644 0.47614 0.49823 0.52617 0.54190 0.57077 0.58200 0.59532 0.63873 0.66017 0.68772 0.69586 0.70268 0.72964 0.75130 0.77032 0.81461 0.82895 0.84806 0.86402 0.90397 0.93730 0.95274 0.97482 0.98618 1.00911 1.03349 1.04340 1.06002 1.08363 1.12150 1.15606 1.16304 1.20487 1.20659 1.30949 1.33063 1.37834 1.46821 1.75046 1.79448 22.26193 22.49155 22.51030 22.53485 22.60246 22.65168 22.70670 22.73473 22.79531 31.49872 41.53811 41.55690 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 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 -18.79869 -18.77466 -14.03710 -9.95610 -9.95580 -9.95559 -9.93227 -9.92673 -9.90232 -9.89916 -9.89856 -9.88688 -0.97817 -0.94739 -0.88935 -0.76048 -0.70498 -0.68074 -0.65089 -0.63216 -0.55871 -0.53882 -0.52320 -0.51062 -0.46466 -0.45018 -0.43435 -0.41622 -0.39968 -0.37750 -0.37533 -0.37224 -0.37009 -0.35122 -0.33858 -0.32343 -0.29346 -0.28952 -0.28632 -0.25156 -0.23028 -0.17633 -0.16349 -0.03410 0.00445 0.02571 0.03135 0.05696 0.08584 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21 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85947 0.93509 0.90478 1.04727 1.06585 1.33024 0.28245 0.27653 0.49659 1.13230 0.85946 0.94725 0.90037 0.99028 1.15369 1.31245 0.21438 0.39769 0.53118 1.15912 0.83118 0.82622 0.72369 0.97279 0.99062 1.15819 0.13019 0.15116 0.46743 1.17430 0.81399 0.74935 0.44190 0.91575 0.88895 0.82259 -0.11444 -0.23223 0.22362 1.17431 0.81401 0.75705 0.33092 0.81893 0.93766 0.84069 -0.03318 -0.10224 0.20962 1.17427 0.81408 0.73934 0.55456 0.90340 0.92899 0.81643 0.11560 0.19083 0.29025 1.17424 0.81420 0.73936 0.53257 0.89376 0.93522 0.83141 0.11355 0.15657 0.26858 1.17437 0.81403 0.76448 0.31118 0.75831 0.92753 0.86828 -0.00111 -0.06910 0.23237 1.17430 0.81419 0.74161 0.52985 0.87739 0.93460 0.82868 0.02252 0.19661 0.28088 1.17440 0.81403 0.76807 0.33382 0.85601 0.84952 0.83934 -0.03730 0.02880 0.20886 1.17439 0.81428 0.75977 0.44904 0.94791 0.80630 0.83126 0.14817 0.04433 0.26398 1.17435 0.81432 0.74826 0.68379 0.94807 0.71653 0.96863 0.21067 0.06992 0.18854 0.51419 0.23505 0.51003 0.23796 0.51326 0.23456 0.49456 0.20110 0.51346 0.23457 0.47183 0.15027 0.51303 0.24706 0.51130 0.26426 0.51130 0.26426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.330543 -0.439050 -0.410599 0.316220 0.252253 -0.527756 -0.459459 0.219672 -0.400641 0.164460 -0.239422 -0.523081 0.250759 0.252004 0.252185 0.304338 0.251969 0.377896 0.239916 0.224439 0.224439 0.00000 -2.57218537e-01 -7.08620787e-01 -8.30805257e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6538 -1.8011 -0.0002 1.9161 -52.1464 -63.3375 -75.2166 -13.1425 -0.0005 0.0001 11.4204 0.2294 -11.6498 -13.1425 -0.0005 0.0001 -11.3189 -8.1861 -0.0096 -11.3766 1.5489 -0.0040 6.8668 3.9749 -0.0035 -0.0003 -1605.2489 -750.0112 -85.9911 -54.4515 -0.0081 -43.3087 -0.0096 -0.0042 -0.0089 -386.4841 -374.0850 -153.1276 -0.0006 -0.0024 3.9318 0 -552.8423415 5.069E-9 4.743E-4 8.4908051,0.1705199,-8.661325,-9.7710907,-0.0003853,0.0000732 C01 [X(C9H9N1O2)] -0.2572185 -0.7086208 -0.0000831 @ 0.001211689 0.000882049 -0.000000801 -0.000322570 -0.000290622 -0.000000296 0.000146530 -0.000241287 -0.000001460 -0.000768333 0.000613468 0.000000080 -0.000305924 -0.001100464 -0.000000282 0.000416666 -0.000466678 0.000000385 0.000378023 0.000164307 0.000000698 -0.001569094 0.000784193 0.000000397 0.000292910 0.000124539 -0.000001858 0.000377016 0.000245491 0.000000224 0.000271057 0.000379092 0.000002751 0.000270603 -0.002120123 -0.000000074 -0.000303972 0.000244158 -0.000000030 -0.000160891 -0.000086822 -0.000000008 0.000088597 0.000007208 0.000000500 0.000050406 -0.000035099 0.000000293 0.000148871 0.000085658 -0.000000850 -0.000297024 -0.000049529 0.000000073 -0.000188536 0.000201507 0.000000047 0.000132165 0.000329480 0.000083187 0.000131808 0.000329476 -0.000082977 154.10179999999997 AuxInfo=1/0/N:12,9,11,6,7,4,5,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s4;s2s7s8;s3s9;s1;s6;s7;s9;s3;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000127089 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H9NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,9,11,6,7,4,5,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s4;s2s7s8;s3s9;s1;s6;s7;s9;s3;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19584.inp" -scrdir="/scratch/" chk=000127089-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 000127089 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002132 0.000480 0.006680 0.002054 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.538448e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.5997287358 138 324 138 43 43 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,9,11,6,7,4,5,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s4;s2s7s8;s3s9;s1;s6;s7;s9;s3;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.648136 0.000000 5.577900 4.967272 0.000000 3.770165 4.232563 2.285417 0.000000 4.192011 3.695401 1.400652 1.439915 0.000000 2.513090 3.743052 3.627012 1.424226 2.470698 0.000000 3.681109 2.426718 2.552925 2.505499 1.414625 2.900757 0.000000 1.415402 2.448828 4.165711 2.423042 2.787301 1.401019 2.472905 0.000000 5.128253 5.648382 2.279424 1.448778 2.323933 2.641210 3.681377 3.837924 0.000000 2.364354 1.403098 3.755481 2.830089 2.401047 2.481164 1.401016 1.438551 4.246664 0.000000 6.032075 5.975763 1.404905 2.291059 2.289185 3.699604 3.675919 4.643716 1.394457 4.639736 0.000000 1.457153 4.103394 6.445276 4.340947 5.135459 2.920341 4.917351 2.454429 5.490187 3.712684 6.619227 0.000000 2.817019 4.628686 4.478249 2.192882 3.469228 1.094395 3.995146 2.181212 2.981751 3.478449 4.260981 2.640379 0.000000 4.523396 2.649320 2.926969 3.512063 2.215661 3.993933 1.093614 3.458279 4.537379 2.159231 4.249665 5.852568 5.088252 0.000000 5.588870 6.493379 3.329024 2.276297 3.381153 3.090865 4.693677 4.441626 1.088699 5.095304 2.213637 5.677390 3.040667 5.596201 0.000000 6.308593 5.306895 1.017163 3.268731 2.153673 4.554710 2.909409 4.921805 3.257174 4.263658 2.160126 7.289033 5.456787 2.899958 4.271213 0.000000 7.115975 7.010014 2.176346 3.360740 3.314982 4.750771 4.656429 5.731220 2.253296 5.697874 1.088529 7.662584 5.226609 5.102907 2.728169 2.558551 0.000000 2.068060 0.994686 5.700582 4.613951 4.353851 3.824132 3.234195 2.425969 6.061884 1.952849 6.576627 3.453458 4.531958 3.609503 6.795650 6.143599 7.643047 0.000000 2.051960 4.489889 7.449382 5.405452 6.104893 3.994194 5.724626 3.341181 6.585446 4.414987 7.692215 1.100335 3.734589 6.572988 6.774229 8.253269 8.744183 3.661577 0.000000 2.123882 4.636540 6.432732 4.269430 5.201627 2.901001 5.161157 2.769007 5.280300 4.087249 6.470924 1.108026 2.427695 6.140988 5.358304 7.318095 7.475360 4.080713 1.806206 0.000000 2.123883 4.636614 6.432807 4.269484 5.201703 2.901037 5.161245 2.769058 5.280343 4.087326 6.470987 1.108025 2.427683 6.141083 5.358330 7.318183 7.475416 4.080772 1.806204 1.807774 0.000000 C9H9NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:12,9,11,6,7,4,5,10,8,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3/rA:21OONC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s3s4;s4;s5;s1s6;s4;s2s7s8;s3s9;s1;s6;s7;s9;s3;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8579092 0.6680996 0.4929739 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= 4095 NPrTT= 21189 LenC2= 3859 LenP2D= 13720. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 3.25D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -552.670117634833 -552.708939680787 -0.038822045954 -552.813364731699 -0.104425050912 -552.829256924877 -0.015892193178 -552.840875706599 -0.011618781723 -552.842315371627 -0.001439665027 -552.842340651390 -0.000025279764 -552.842347218707 -0.000006567316 -552.842360181220 -0.000012962513 -552.842360059776 0.000000121444 -552.842360295002 -0.000000235226 -552.842360327423 -0.000000032421 -552.842360332327 -0.000000004904 -552.842360332377 -0.000000000050 -552.842360332420 -0.000000000043 -552.842360332424 -0.000000000004 -552.842360332 16 5.502213469066e+02 -2.617792254037e+03 8.511288180621e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347509. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 4.54D+02 1.66D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.21D+02 1.79D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 8.05D-01 1.06D-01. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 4.77D-04 2.49D-03. 48 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 4.59D-08 2.59D-05. 10 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 2.39D-12 1.48D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 6.98D-16 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 312 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 111.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.278 -5.039 115.073 0.001 -0.001 49.992 344.653 -21.318 238.071 0.003 -0.003 73.541 (Enter /mnt/data/applications/G09/g09/l716.exe) PT705.200S Thu Jul 6 23:56:27 2017 -18.79869 -18.77466 -14.03710 -9.95611 -9.95580 -9.95559 -9.93227 -9.92673 -9.90233 -9.89916 -9.89857 -9.88688 -0.97817 -0.94738 -0.88935 -0.76049 -0.70498 -0.68074 -0.65089 -0.63216 -0.55871 -0.53882 -0.52320 -0.51062 -0.46466 -0.45018 -0.43435 -0.41622 -0.39968 -0.37750 -0.37533 -0.37224 -0.37009 -0.35122 -0.33857 -0.32343 -0.29346 -0.28952 -0.28633 -0.25157 -0.23028 -0.17633 -0.16349 -0.03409 0.00446 0.02571 0.03135 0.05697 0.08584 0.09554 0.10529 0.12379 0.12930 0.13149 0.14051 0.15569 0.16479 0.16991 0.17837 0.19234 0.20232 0.21279 0.22454 0.22859 0.25967 0.27858 0.28299 0.29033 0.31136 0.31414 0.31719 0.33414 0.34153 0.35324 0.36546 0.36951 0.38269 0.39494 0.39858 0.40678 0.41608 0.42170 0.43226 0.43279 0.44653 0.46644 0.47614 0.49823 0.52619 0.54189 0.57078 0.58200 0.59532 0.63873 0.66018 0.68771 0.69586 0.70268 0.72964 0.75129 0.77031 0.81461 0.82896 0.84806 0.86402 0.90396 0.93730 0.95273 0.97481 0.98618 1.00910 1.03350 1.04340 1.06002 1.08363 1.12150 1.15605 1.16304 1.20489 1.20661 1.30950 1.33064 1.37834 1.46821 1.75048 1.79449 22.26193 22.49155 22.51029 22.53484 22.60246 22.65168 22.70670 22.73473 22.79530 31.49872 41.53810 41.55690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N C C C C C C C C C H H H H H H H H H -0.330538 -0.439063 -0.410687 0.316088 0.252508 -0.527668 -0.459491 0.219521 -0.400679 0.164496 -0.239374 -0.523108 0.250764 0.252018 0.252197 0.304346 0.251956 0.377890 0.239925 0.224448 0.224448 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.330538 -0.061172 -0.106341 0.316088 0.252508 -0.276904 -0.207473 0.219521 -0.148482 0.164496 0.012583 0.165714 0.00000 2.15909363e-01 -7.22263103e-01 8.31905537e-05 1.70278300e+02 -5.03863483e+00 1.15072944e+02 9.38133901e-04 -1.28574850e-03 4.99923201e+01 -5.2880 -0.0008 -0.0005 0.0002 10.7418 11.7335 70.3676 147.9180 149.8768 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 70.0538 147.9176 149.8730 185.7121 237.8755 297.7272 331.7365 354.6791 367.3366 418.7099 448.3963 482.9775 489.6922 499.5446 595.1439 600.4681 670.4947 718.4272 727.4636 746.1121 754.0481 825.6950 831.4681 839.6730 856.9991 891.0533 991.1149 1062.0433 1081.6316 1120.0048 1128.3635 1152.2295 1166.9923 1186.4434 1228.4153 1247.5092 1307.4242 1339.1738 1372.8318 1420.9619 1442.1847 1463.2398 1479.3609 1482.2116 1511.5872 1516.5815 1599.7172 1651.1418 2956.6023 3041.3557 3120.5089 3153.5327 3165.6541 3209.6793 3237.3536 3504.3951 3615.0469 3.2024 4.5399 5.4525 3.3768 1.1408 5.0073 5.0910 4.3992 5.9345 2.7642 7.6878 5.7481 1.1077 1.2646 4.1852 2.7502 5.7513 1.6032 6.2159 6.4713 2.0264 3.9491 1.3496 1.6400 1.4707 3.8534 5.7326 1.6153 1.9734 1.2578 2.2718 1.3385 1.7249 2.2384 1.7935 1.4968 2.2021 2.7319 4.7535 2.4819 1.3147 1.0496 1.1098 3.5765 4.5900 4.8946 6.0195 7.6935 1.0330 1.1037 1.0995 1.0913 1.0928 1.0908 1.1062 1.0644 1.0809 0.0093 0.0585 0.0722 0.0686 0.0380 0.2615 0.3301 0.3261 0.4718 0.2855 0.9107 0.7900 0.1565 0.1859 0.8734 0.5842 1.5234 0.4875 1.9381 2.1225 0.6789 1.5863 0.5497 0.6813 0.6364 1.8026 3.3178 1.0735 1.3602 0.9296 1.7042 1.0470 1.3841 1.8565 1.5946 1.3725 2.2178 2.8867 5.2784 2.9526 1.6111 1.3241 1.4311 4.6295 6.1792 6.6329 9.0760 12.3579 5.3204 6.0149 6.3083 6.3941 6.4525 6.6211 6.8308 7.7017 8.3227 9.6507 0.0785 1.4139 2.9119 0.6269 10.7925 1.0007 4.1455 7.0090 10.4357 4.0214 5.2752 101.4812 133.4968 3.2052 5.0828 11.0067 51.8577 9.1454 1.1496 24.6868 67.1304 31.2685 11.3155 48.8277 4.2350 35.0445 20.6914 10.3179 0.1571 100.9844 73.8338 95.9326 17.8736 17.9037 137.8526 30.6878 114.1757 12.4801 101.9736 3.1470 13.8301 30.4104 46.1749 25.2850 30.5029 25.0798 9.8528 62.6916 49.2951 25.0188 10.0117 3.3882 2.6148 4.1713 97.4346 56.3381 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.16 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 0.09 0.00 0.00 -0.03 0.00 0.00 0.16 0.00 0.00 -0.05 0.00 0.00 0.13 0.00 0.00 0.07 0.00 0.00 0.03 0.00 0.00 -0.06 0.00 0.00 -0.29 0.00 0.00 0.24 0.00 0.00 -0.15 0.00 0.00 0.15 0.00 0.00 -0.22 0.00 0.00 -0.11 0.00 0.00 0.02 0.00 0.00 -0.43 -0.15 -0.25 -0.39 0.15 0.25 -0.39 0.00 0.00 0.34 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 -0.17 0.00 0.00 -0.01 0.00 0.00 -0.15 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.04 0.00 0.00 -0.21 0.00 0.00 0.34 0.00 0.00 0.25 0.00 0.00 -0.07 0.00 0.00 0.27 0.20 -0.31 -0.27 -0.20 0.31 -0.27 0.00 0.00 0.03 0.00 0.00 0.31 0.00 0.00 -0.08 0.00 0.00 -0.11 0.00 0.00 -0.24 0.00 0.00 -0.14 0.00 0.00 -0.24 0.00 0.00 -0.09 0.00 0.00 0.21 0.00 0.00 -0.05 0.00 0.00 0.25 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 0.42 0.00 0.00 -0.06 0.00 0.00 0.47 0.00 0.00 0.37 0.00 0.00 0.09 0.08 -0.06 -0.08 -0.08 0.06 -0.08 0.02 0.06 0.00 -0.04 -0.14 0.00 0.01 0.06 0.00 0.06 -0.03 0.00 0.01 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