Gaussian 09 GINC-KIMIK2064 CBGUSER 000096695 EM64L-G09RevD.01 29-Jun-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 168.10849999999994 0 1 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5819.inp" -scrdir="/scratch/" chk=000096695.chk nprocshared=4 mem=3GB #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 000096695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 19 13 5 9 6 12 6 7 8 10 14 11 15 12 13 11 16 18 17 1.3643 0.981 1.2311 1.3445 1.3451 1.3446 1.3452 1.407 1.3929 1.3929 1.3937 1.0883 1.3938 1.0883 1.3695 1.4502 1.3868 1.0857 1.0857 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 5 6 3 3 6 4 4 5 5 5 10 6 6 11 3 3 12 7 7 11 8 8 10 4 4 9 1 1 2 1 3 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 13 13 13 19 9 12 6 7 7 5 8 8 10 14 14 11 15 15 12 13 13 11 16 16 10 18 18 9 17 17 2 9 9 111.7701 117.7552 117.7465 120.6667 120.2343 119.099 120.6654 120.2283 119.1063 121.3421 119.8739 118.784 121.3358 119.8806 118.7836 121.5795 116.7292 121.6913 119.5603 120.1515 120.2882 119.5565 120.1484 120.2951 121.5868 115.4101 123.0031 121.3545 112.122 126.5235 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 9 9 5 5 12 12 6 6 3 3 7 7 3 3 6 6 4 4 5 5 5 5 14 14 6 6 15 15 3 3 13 13 3 3 12 12 7 7 16 16 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 13 13 5 5 9 9 6 6 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 2 9 6 7 12 13 5 8 9 17 4 8 4 8 10 14 10 14 11 15 11 15 11 16 11 16 10 18 10 18 4 17 4 17 1 2 1 2 8 18 8 18 -0.0038 -179.9874 0.0095 -179.9955 0.005 179.9952 0.0143 179.9995 0.0002 179.9962 -0.0197 179.9949 179.9852 -0.0002 -179.995 0.0062 0.0001 -179.9987 -179.9901 0.0099 -0.0047 179.9953 0.0047 -179.9926 -179.9965 0.0062 0.0095 180.0 -179.9905 0.0 -0.0103 179.994 -180.0 0.0043 0.0 -179.9826 179.9902 0.0075 -0.0094 -179.9999 179.9879 -0.0026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 102 114 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= 4095 NPrTT= 21612 LenC2= 3808 LenP2D= 13693. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.20D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01425 0.01668 0.02080 0.02140 0.02164 0.02175 0.02176 0.02177 0.02180 0.02192 0.02210 0.02211 0.02231 0.02421 0.02459 0.02471 0.12782 0.16000 0.16000 0.16002 0.16023 0.16516 0.22000 0.22344 0.23243 0.23749 0.24492 0.25000 0.25109 0.25243 0.27876 0.34945 0.35017 0.35032 0.35316 0.35386 0.35669 0.39662 0.42644 0.42754 0.46205 0.46745 0.47347 0.47748 0.49795 0.51879 0.52494 0.52526 0.56167 0.57334 0.90739 RFO step: Lambda=-1.31350859D-05. 1 2 0.00114653 0.00000064 0.00000043 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.62465 1.88422 2.37622 2.61713 2.55279 2.63033 2.54334 2.75183 2.70469 2.69833 2.63876 2.06776 2.64157 2.06791 2.72597 2.83343 2.71060 2.06983 2.07033 2.06718 1.89426 2.03023 2.03227 2.11581 2.08070 2.08667 2.11210 2.08686 2.08422 2.08975 2.05795 2.13548 2.09032 2.06022 2.13264 2.13937 2.09379 2.05003 2.10587 2.09430 2.08301 2.10953 2.09194 2.08172 2.13660 2.05991 2.08668 2.14029 1.98710 2.15579 0.00020 3.14136 0.00002 -3.14159 -0.00001 3.14158 0.00000 3.14159 0.00001 -3.14157 -0.00002 3.14158 3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -0.00001 3.14157 3.14159 -0.00001 0.00025 3.14141 -3.14135 -0.00019 0.00000 3.14159 -3.14159 0.00000 -0.00020 -0.00065 -0.00079 0.00058 -0.00082 0.00049 -0.00095 -0.00175 -0.00060 -0.00049 0.00010 0.00000 0.00011 -0.00001 0.00033 -0.00067 -0.00034 -0.00015 -0.00015 -0.00002 -0.00006 0.00011 0.00009 -0.00003 -0.00023 0.00026 0.00006 -0.00028 0.00022 -0.00003 0.00009 -0.00006 -0.00004 0.00009 -0.00006 -0.00016 -0.00001 0.00018 -0.00019 0.00011 0.00008 -0.00022 0.00013 0.00009 -0.00007 -0.00001 0.00008 0.00015 -0.00036 0.00021 -0.00001 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 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00033 0.00048 0.00005 0.00117 -0.00097 0.00114 -0.00082 -0.00126 0.00014 0.00003 -0.00033 -0.00004 -0.00033 -0.00005 0.00130 0.00030 -0.00007 -0.00002 -0.00002 -0.00010 0.00045 -0.00030 -0.00034 0.00018 -0.00023 0.00005 0.00022 -0.00036 0.00014 0.00000 -0.00120 0.00120 -0.00003 -0.00105 0.00108 0.00014 0.00068 -0.00082 -0.00009 0.00085 -0.00076 -0.00006 0.00077 -0.00071 0.00010 0.00148 -0.00157 -0.00100 0.00041 0.00059 0.00004 -0.00005 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00004 -0.00005 0.00000 0.00001 0.00000 0.00001 -0.00042 -0.00152 -0.00084 0.00092 -0.00125 0.00080 -0.00160 -0.00380 -0.00133 -0.00105 0.00043 0.00007 0.00048 0.00002 0.00072 -0.00182 -0.00032 -0.00039 -0.00040 0.00007 -0.00112 0.00037 0.00024 -0.00007 -0.00073 0.00079 0.00024 -0.00086 0.00062 -0.00033 0.00093 -0.00060 -0.00029 0.00083 -0.00054 -0.00051 -0.00017 0.00068 -0.00034 -0.00002 0.00036 -0.00045 0.00009 0.00036 -0.00028 -0.00051 0.00079 0.00133 -0.00174 0.00042 -0.00082 0.00089 -0.00007 -0.00002 0.00005 0.00011 0.00000 0.00001 -0.00001 -0.00007 0.00004 0.00004 0.00000 -0.00001 -0.00004 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00006 -0.00001 -0.00084 0.00088 -0.00079 0.00093 -0.00001 0.00000 -0.00001 0.00000 -0.00009 -0.00104 -0.00078 0.00209 -0.00222 0.00194 -0.00242 -0.00506 -0.00119 -0.00102 0.00010 0.00002 0.00015 -0.00003 0.00203 -0.00152 -0.00039 -0.00041 -0.00042 -0.00002 -0.00067 0.00006 -0.00010 0.00012 -0.00096 0.00084 0.00047 -0.00122 0.00075 -0.00033 -0.00027 0.00060 -0.00032 -0.00022 0.00054 -0.00037 0.00051 -0.00014 -0.00043 0.00083 -0.00040 -0.00051 0.00086 -0.00035 -0.00018 0.00097 -0.00078 0.00032 -0.00133 0.00101 -0.00078 0.00084 -0.00006 -0.00002 0.00005 0.00009 0.00000 0.00000 -0.00001 -0.00007 0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00006 0.00000 -0.00080 0.00084 -0.00075 0.00088 0.00000 0.00000 0.00000 0.00000 2.62456 1.88319 2.37544 2.61922 2.55057 2.63227 2.54092 2.74677 2.70351 2.69732 2.63886 2.06778 2.64172 2.06788 2.72800 2.83192 2.71021 2.06942 2.06992 2.06716 1.89359 2.03030 2.03217 2.11592 2.07975 2.08751 2.11257 2.08564 2.08498 2.08942 2.05768 2.13608 2.09000 2.06000 2.13318 2.13900 2.09430 2.04989 2.10544 2.09513 2.08261 2.10902 2.09280 2.08137 2.13641 2.06087 2.08590 2.14062 1.98577 2.15680 -0.00057 -3.14098 -0.00004 3.14157 0.00004 -3.14151 0.00000 3.14159 0.00000 3.14155 0.00002 -3.14157 3.14159 0.00000 3.14157 -0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00002 -3.14157 3.14154 -0.00002 -0.00054 -3.14094 3.14108 0.00069 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001748 0.000301 0.005218 0.001147 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.081266e-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 1 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 13 19 13 5 9 6 12 6 7 8 10 14 11 15 12 13 11 16 18 17 1.3889 0.9971 1.2574 1.3849 1.3509 1.3919 1.3459 1.4562 1.4313 1.4279 1.3964 1.0942 1.3979 1.0943 1.4425 1.4994 1.4344 1.0953 1.0956 1.0939 -DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0008|-DE/DX = 0.0006|-DE/DX = -0.0008|-DE/DX = 0.0005|-DE/DX = -0.001|-DE/DX = -0.0017|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 13 5 6 3 3 6 4 4 5 5 5 10 6 6 11 3 3 12 7 7 11 8 8 10 4 4 9 1 1 2 1 3 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 13 13 13 19 9 12 6 7 7 5 8 8 10 14 14 11 15 15 12 13 13 11 16 16 10 18 18 9 17 17 2 9 9 108.5329 116.3239 116.4403 121.2268 119.2156 119.5576 121.0144 119.5684 119.4171 119.734 117.9119 122.3541 119.7666 118.042 122.1914 122.5767 119.9652 117.4581 120.6576 119.9946 119.3477 120.867 119.8594 119.2735 122.4179 118.024 119.558 122.6298 113.8523 123.5178 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 9 9 5 5 12 12 6 6 3 3 7 7 3 3 6 6 4 4 5 5 5 5 14 14 6 6 15 15 3 3 13 13 3 3 12 12 7 7 16 1 1 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 13 13 5 5 9 9 6 6 12 12 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 2 9 6 7 12 13 5 8 9 17 4 8 4 8 10 14 10 14 11 15 11 15 11 16 11 16 10 18 10 18 4 17 4 17 1 2 1 2 8 18 8 0.0117 -180.0131 0.0013 180.0003 -0.0005 -180.001 0.0002 179.9999 0.0007 180.0014 -0.0013 -180.001 179.9997 0.0 180.001 0.0008 0.0 -180.0002 -179.9997 0.0003 0.0001 180.0001 -0.0001 179.9998 180.0001 0.0001 -0.0002 -179.9998 -180.0002 0.0002 -0.0006 -180.0013 179.9999 -0.0008 0.0145 -180.0106 180.014 -0.0111 0.0002 -180.0002 180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 168.10849999999994 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.263770 0.000000 2.569714 3.545607 0.000000 4.703025 4.251032 2.778530 0.000000 3.913450 4.688285 1.344522 2.391113 0.000000 4.813694 4.976486 2.391022 1.344646 1.406966 0.000000 4.741525 5.909613 2.373635 3.648092 1.392947 2.413724 0.000000 6.156657 6.355364 3.648032 2.373657 2.413802 1.392932 2.761950 0.000000 2.335471 2.396562 1.345149 2.369593 2.302533 2.688637 3.587757 4.081020 0.000000 6.110659 7.115138 3.652813 4.146942 2.429449 2.802377 1.393687 2.402732 4.731893 0.000000 6.714526 7.305570 4.146897 3.652954 2.802456 2.429481 2.402658 1.393825 4.928571 1.386842 0.000000 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85939 0.95474 0.87475 1.12604 1.08474 1.25829 0.30905 0.28306 0.50365 1.13249 0.85919 0.97504 0.84379 1.15711 1.22239 1.01338 0.27768 0.37550 0.36742 1.15975 0.83019 0.89323 0.75964 0.96779 1.17441 0.78764 -0.14232 0.24450 0.24746 1.15974 0.83025 0.89058 0.75475 0.96238 1.17075 0.79946 -0.11164 0.26234 0.26950 1.17424 0.81386 0.77375 0.29198 0.90232 0.95125 0.79674 -0.00357 0.04108 0.21008 1.17426 0.81384 0.77555 0.28998 0.94405 0.91167 0.78883 -0.11261 0.13729 0.20647 1.17436 0.81397 0.75787 0.54751 0.92849 0.95784 0.74469 0.00334 0.19009 0.21322 1.17435 0.81398 0.75707 0.54449 0.92287 0.96070 0.74979 0.03688 0.13865 0.21654 1.17424 0.81401 0.77407 0.33201 0.90891 0.92848 0.81161 -0.11262 0.06721 0.22593 1.17438 0.81409 0.75938 0.51650 0.94078 0.94181 0.74392 0.05229 0.03947 0.23476 1.17439 0.81408 0.76020 0.52131 0.95725 0.92810 0.73778 0.14013 -0.04872 0.23261 1.17433 0.81405 0.77108 0.49222 0.91145 0.96995 0.74454 0.17423 0.18236 0.18809 1.17453 0.81382 0.81058 0.18682 0.94049 0.80839 0.74378 0.14886 0.09027 0.16380 0.51421 0.21454 0.51410 0.22032 0.51858 0.23320 0.51512 0.19305 0.51865 0.23322 0.47880 0.13600 -2.8651 -1.6782 0.0002 3.3204 -62.5849 -74.1195 -74.7674 -4.2244 -0.0008 -0.0024 7.9057 -3.6289 -4.2768 -4.2244 -0.0008 -0.0024 -47.5142 -13.6961 0.0005 1.0421 -44.4042 0.0006 10.8845 1.4759 0.0034 -0.0013 -2255.5235 -636.4306 -74.9846 -207.3320 -0.0235 12.7496 -0.0124 -0.0047 -0.0015 -420.9558 -443.3605 -127.4809 -0.0231 0.0017 -2.0728 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.322420 0.000000 2.737589 3.626367 0.000000 4.863304 4.214124 2.891387 0.000000 4.122180 4.754731 1.384926 2.479251 0.000000 5.015139 4.996056 2.475805 1.391911 1.456203 0.000000 4.998423 6.031650 2.429308 3.772872 1.431262 2.495058 0.000000 6.403442 6.401576 3.763529 2.436765 2.490378 1.427896 2.863575 0.000000 2.421049 2.431365 1.350878 2.444146 2.324252 2.739118 3.639733 4.166099 0.000000 6.358323 7.200150 3.701546 4.234577 2.445575 2.842685 1.396370 2.463509 4.769806 0.000000 6.959809 7.357352 4.222514 3.710135 2.837657 2.444339 2.459662 1.397859 4.979659 1.434388 0.000000 3.733110 2.868263 2.450343 1.345876 2.741832 2.327458 4.172300 3.640781 1.442523 4.986173 4.771750 0.000000 1.388906 1.257440 2.469088 3.773264 3.717307 4.235700 4.898213 5.663438 1.499389 6.138166 6.458445 2.514691 0.000000 4.784153 6.210543 2.630593 4.645152 2.170722 3.474811 1.094211 3.957450 3.972411 2.186889 3.467023 4.805811 4.992245 0.000000 7.155856 6.837977 4.639567 2.640573 3.471988 2.169219 3.957645 1.094290 4.803340 3.469097 2.186627 3.976764 6.264150 5.051311 0.000000 7.132757 8.167194 4.588954 5.329597 3.441665 3.937772 2.163043 3.445241 5.750034 1.095308 2.190248 6.060213 7.055740 2.529619 4.365582 0.000000 4.070136 2.538434 3.421847 2.095585 3.835006 3.322835 5.265837 4.527199 2.198718 6.058378 5.750408 1.093907 2.700243 5.876454 4.672131 7.138945 0.000000 8.055236 8.409221 5.317815 4.596559 3.933056 3.439294 3.441776 2.163154 6.053633 2.189656 1.095573 5.751278 7.539553 4.364619 2.526413 2.506922 6.679677 0.000000 0.997088 2.386559 3.728564 5.677001 5.111580 5.948767 5.990345 7.352931 3.273100 7.354095 7.948262 4.457789 1.950281 5.736172 8.065107 8.117173 4.598877 9.043835 0.000000 2.1517968 0.4961669 0.4031967 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= 139 139 139 139 139 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 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= 21612 LenC2= 3790 LenP2D= 13568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.89D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.529732419845 -605.588307106840 -0.058574686996 -605.636078324246 -0.047771217406 -605.276918819596 0.359159504650 -605.691586452459 -0.414667632863 -605.713349360081 -0.021762907621 -605.723988740569 -0.010639380489 -605.724675166872 -0.000686426303 -605.724807281357 -0.000132114485 -605.724809784511 -0.000002503154 -605.724733867428 0.000075917083 -605.724733883846 -0.000000016418 -605.724733935158 -0.000000051312 -605.724733986504 -0.000000051346 -605.724733997515 -0.000000011011 -605.724733997850 -0.000000000336 -605.724733997916 -0.000000000066 -605.724733997932 -0.000000000015 -605.724733997922 0.000000000010 -605.724733998 19 6.040726291790e+02 -2.857276485648e+03 9.260994395057e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.12722084e+00 -6.60257641e-01 7.03085713e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.009871292 -0.023426246 -0.000012086 0.026611626 0.031663852 -0.000003780 0.018791265 -0.020103035 0.000000304 0.017972569 0.034223248 -0.000007878 0.000815648 -0.009115375 -0.000017642 -0.010502991 0.006112768 0.000024608 -0.021008427 -0.032129665 0.000005775 -0.032761959 0.015089344 -0.000012880 -0.006181223 -0.039954121 -0.000006854 0.010848221 -0.027567336 0.000001328 -0.005664056 0.028348437 0.000008781 -0.015955622 0.051335643 -0.000001293 0.008017716 -0.017788684 0.000022867 0.005472110 -0.002901207 0.000000926 0.002939219 0.005477509 -0.000001511 -0.003371354 -0.005274090 -0.000004038 0.008015477 0.002589712 0.000004479 -0.005820292 0.002551977 -0.000001376 0.011653363 0.000867268 0.000000270 0.051335643 0.016002887 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -605.743882504146 -605.743960184804 -0.000077680658 -605.743932329412 0.000027855393 -605.743965174475 -0.000032845064 -605.743966452633 -0.000001278158 -605.743910309892 0.000056142741 -605.743910325358 -0.000000015466 -605.743910367476 -0.000000042119 -605.743910421226 -0.000000053749 -605.743910435527 -0.000000014302 -605.743910435973 -0.000000000445 -605.743910436006 -0.000000000033 -605.743910436024 -0.000000000019 -605.743910436021 0.000000000004 -605.743910436 14 6.029783745637e+02 -2.824934327616e+03 9.106103849356e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089597. IVT= 80784 IEndB= 80784 NGot= 402653184 MDV= 351025620 LenX= 351025620 LenY= 351005015 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821021 -18.778731 -14.037820 -14.032795 -10.052282 -9.979902 -9.970646 -9.970326 -9.964121 -9.938450 -9.936960 -9.932596 -9.931817 -1.030064 -0.947859 -0.922856 -0.857427 -0.797644 -0.724092 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3.133917 2.119592 2.598672 1.916891 3.287164 2.272113 2.205406 2.571603 2.498956 2.313374 2.251867 2.199177 2.414158 2.481865 2.604288 2.581500 2.824241 2.618273 2.687687 2.857331 2.637920 2.796618 2.841041 2.815239 2.892473 2.814090 2.785723 2.732006 2.808641 2.609598 2.815340 2.665910 4.036004 2.996625 3.999354 4.917054 5.152638 57.413020 57.418930 57.402230 57.410476 57.399919 57.386021 57.397322 57.397023 57.380602 80.067437 80.066749 105.852921 105.841984 6.029783745637D+02 PT413S 2017-06-29T03:25:32.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.386017 -0.224007 0.077704 0.011883 0.048265 0.070676 -0.331372 -0.315329 0.076129 -0.217391 -0.217116 -0.422291 0.118659 0.271246 0.265576 0.248221 0.291834 0.248127 0.385205 0.00000 -9.97990 -9.97065 -9.97033 -9.96412 -9.93845 -9.93696 -9.93260 -9.93182 -1.03006 -0.94786 -0.92286 -0.85743 -0.79764 -0.72409 -0.70505 -0.65043 -0.61860 -0.57807 -0.56625 -0.51464 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 N 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 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0.81414 0.75857 0.53424 0.93525 0.92325 0.74069 0.05533 0.03641 0.24005 1.17444 0.81413 0.75948 0.53828 0.94987 0.91094 0.73378 0.13578 -0.04458 0.23788 1.17442 0.81408 0.77281 0.51840 0.91081 0.93986 0.73038 0.14370 0.17421 0.19789 1.17463 0.81386 0.80887 0.24130 0.92138 0.79553 0.72684 0.14620 0.07247 0.17079 0.51035 0.21916 0.51019 0.22431 0.51417 0.24533 0.50929 0.20670 0.51422 0.24589 0.47236 0.14137 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C C C H H H H H H -0.386515 -0.236647 0.050062 -0.003672 0.060000 0.078484 -0.320023 -0.306925 0.049361 -0.212360 -0.209990 -0.376566 0.128121 0.270484 0.265503 0.240500 0.284016 0.239893 0.386274 0.00000 -1.05285127e+00 -6.21287439e-01 -2.63641813e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6761 -1.5792 -0.0001 3.1073 -60.2571 -75.3470 -75.7127 -4.2090 -0.0004 0.0005 10.1818 -4.9081 -5.2738 -4.2090 -0.0004 0.0005 -32.7005 -9.5873 -0.0098 -4.4923 -44.0513 -0.0084 11.6029 1.9934 -0.0041 0.0040 -2259.4003 -672.2152 -76.9568 -218.1133 -0.0230 24.5368 0.0095 -0.0100 0.0095 -453.9417 -466.1678 -133.3207 0.0104 -0.0094 -0.9788 0 -605.7439104 3.227E-9 5.81E-4 7.5699435,-3.6490245,-3.920919,-3.1293091,-0.0002638,0.0004001 C01 [X(C9H6N2O2)] -1.0528513 -0.6212874 -0.0000264 @ 0.000391184 0.000031650 0.000013988 -0.000545203 -0.000576658 0.000019182 0.001024594 0.000481853 0.000004365 0.001159738 0.000087872 -0.000000006 -0.001646108 0.001601185 -0.000004239 -0.000287580 -0.002198927 0.000000177 0.000783528 0.000387502 -0.000000206 0.000782696 0.000128711 0.000000575 0.000307037 -0.001242836 0.000015435 -0.000304988 0.000122222 0.000000476 -0.000246111 -0.000256328 -0.000000542 -0.001002058 0.000603301 0.000001578 0.000173182 0.000687982 -0.000050505 -0.000076085 -0.000023051 -0.000000149 -0.000062429 -0.000027856 0.000000058 0.000092864 0.000120152 0.000000093 -0.000040828 0.000017859 -0.000001226 0.000144853 -0.000048328 0.000000128 -0.000648286 0.000103695 0.000000816 168.10849999999994 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000096695 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C9H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.10849999999994 0 1 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6174.inp" -scrdir="/scratch/" chk=000096695-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 000096695 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 2 0 0 0 0 0 0 0 0 0 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| 0.002218 0.000580 0.005762 0.001576 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.470393e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 705.6016900696 142 336 142 45 45 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 168.10849999999994 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.322420 0.000000 2.737589 3.626366 0.000000 4.863304 4.214124 2.891387 0.000000 4.122180 4.754732 1.384927 2.479251 0.000000 5.015139 4.996056 2.475805 1.391911 1.456203 0.000000 4.998422 6.031650 2.429308 3.772871 1.431261 2.495058 0.000000 6.403442 6.401575 3.763529 2.436765 2.490377 1.427896 2.863575 0.000000 2.421049 2.431365 1.350877 2.444146 2.324252 2.739118 3.639733 4.166099 0.000000 6.358323 7.200150 3.701547 4.234576 2.445575 2.842684 1.396370 2.463509 4.769806 0.000000 6.959809 7.357352 4.222515 3.710135 2.837657 2.444339 2.459663 1.397860 4.979659 1.434388 0.000000 3.733109 2.868263 2.450343 1.345876 2.741832 2.327458 4.172300 3.640781 1.442523 4.986173 4.771750 0.000000 1.388905 1.257440 2.469087 3.773264 3.717307 4.235700 4.898213 5.663437 1.499389 6.138165 6.458445 2.514691 0.000000 4.784152 6.210542 2.630594 4.645152 2.170722 3.474811 1.094211 3.957451 3.972411 2.186890 3.467024 4.805811 4.992244 0.000000 7.155856 6.837977 4.639568 2.640573 3.471988 2.169219 3.957645 1.094290 4.803341 3.469097 2.186626 3.976764 6.264150 5.051311 0.000000 7.132757 8.167193 4.588954 5.329596 3.441664 3.937772 2.163042 3.445241 5.750033 1.095307 2.190248 6.060213 7.055739 2.529619 4.365581 0.000000 4.070136 2.538434 3.421848 2.095585 3.835007 3.322836 5.265838 4.527199 2.198718 6.058379 5.750409 1.093908 2.700243 5.876455 4.672131 7.138945 0.000000 8.055235 8.409221 5.317816 4.596559 3.933055 3.439295 3.441776 2.163155 6.053633 2.189655 1.095573 5.751278 7.539552 4.364619 2.526413 2.506922 6.679677 0.000000 0.997088 2.386559 3.728564 5.677001 5.111580 5.948767 5.990344 7.352931 3.273100 7.354095 7.948262 4.457789 1.950281 5.736171 8.065107 8.117172 4.598877 9.043835 0.000000 C9H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.10849999999994 AuxInfo=1/0/N:11,10,8,7,12,6,5,9,13,4,3,1,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.2,13.1/rA:19OO1N2N2C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;s3;s4s5;s5;s6;s3;s7;s8s10;s4s9;s1s2s9;s7;s8;s10;s12;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 2.1517973 0.4961669 0.4031968 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= 21612 LenC2= 3790 LenP2D= 13568. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.89D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -605.550353823049 -605.603109783260 -0.052755960211 -605.646463779203 -0.043353995942 -605.253970766747 0.392493012455 -605.708863457827 -0.454892691080 -605.733215027363 -0.024351569536 -605.743449247039 -0.010234219676 -605.743842361597 -0.000393114558 -605.743944699128 -0.000102337531 -605.743948565149 -0.000003866021 -605.743899390475 0.000049174674 -605.743899167533 0.000000222942 -605.743899500929 -0.000000333396 -605.743899497037 0.000000003892 -605.743899525065 -0.000000028028 -605.743899525544 -0.000000000478 -605.743899525608 -0.000000000064 -605.743899525634 -0.000000000026 -605.743899526 18 6.029784570455e+02 -2.824934557509e+03 9.106105108687e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089829. IVT= 81016 IEndB= 81016 NGot= 402653184 MDV= 351025388 LenX= 351025388 LenY= 351004783 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= 10153 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= 402652848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014649. 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= 10153 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= 7.28D-15 1.67D-09 XBig12= 6.23D+02 1.89D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.28D-15 1.67D-09 XBig12= 1.57D+02 2.55D+00. 57 vectors produced by pass 2 Test12= 7.28D-15 1.67D-09 XBig12= 1.04D+00 1.70D-01. 57 vectors produced by pass 3 Test12= 7.28D-15 1.67D-09 XBig12= 1.07D-03 4.24D-03. 53 vectors produced by pass 4 Test12= 7.28D-15 1.67D-09 XBig12= 2.34D-07 5.48D-05. 13 vectors produced by pass 5 Test12= 7.28D-15 1.67D-09 XBig12= 2.58D-11 5.73D-07. 2 vectors produced by pass 6 Test12= 7.28D-15 1.67D-09 XBig12= 4.40D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.970 -10.890 118.382 0.001 0.002 44.681 424.579 -44.740 288.204 0.003 0.009 67.017 (Enter /mnt/data/applications/G09/g09/l716.exe) PT599.700S 2017-06-29T03:28:09.000+02:00 -18.82102 -18.77873 -14.03782 -14.03279 -10.05228 -9.97990 -9.97064 -9.97032 -9.96412 -9.93845 -9.93696 -9.93259 -9.93181 -1.03006 -0.94786 -0.92285 -0.85743 -0.79764 -0.72409 -0.70505 -0.65042 -0.61859 -0.57807 -0.56624 -0.51464 -0.50011 -0.47550 -0.44034 -0.43559 -0.42429 -0.41695 -0.41048 -0.39993 -0.39300 -0.35192 -0.34188 -0.33959 -0.33072 -0.32366 -0.28578 -0.26485 -0.25869 -0.24977 -0.24083 -0.21169 -0.13140 -0.09549 -0.05078 -0.03761 0.03192 0.03298 0.08443 0.10253 0.11614 0.11744 0.12450 0.13494 0.13913 0.14506 0.17165 0.18752 0.20139 0.21825 0.22960 0.23850 0.24578 0.26010 0.26621 0.28337 0.29370 0.30268 0.31088 0.31199 0.32008 0.32651 0.33825 0.33949 0.34973 0.35984 0.36057 0.38248 0.39445 0.40078 0.41066 0.42481 0.42705 0.43471 0.44296 0.47320 0.48310 0.49847 0.50622 0.53311 0.54881 0.58504 0.58676 0.59588 0.60234 0.62476 0.64867 0.64998 0.66710 0.68859 0.69589 0.71933 0.76525 0.78612 0.79021 0.83247 0.84871 0.87721 0.91347 0.92965 0.93957 0.95362 0.98353 0.99813 1.05243 1.10767 1.11726 1.16598 1.17380 1.25536 1.26957 1.42981 1.44584 1.49787 1.58120 1.71236 22.24650 22.35094 22.50884 22.52445 22.54526 22.61322 22.62272 22.64318 22.73869 31.51667 31.52818 41.45618 41.52388 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 O N N C C C C C C C C C H H H H H H -0.386518 -0.236650 0.050045 -0.003674 0.060043 0.078481 -0.320028 -0.306940 0.049348 -0.212360 -0.209993 -0.376537 0.128126 0.270483 0.265503 0.240496 0.284007 0.239893 0.386275 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.000243 -0.236650 0.050045 -0.003674 0.060043 0.078481 -0.049545 -0.041437 0.049348 0.028136 0.029900 -0.092529 0.128126 0.00000 1.04161637e+00 -6.39883024e-01 2.59612714e-05 1.99969766e+02 -1.08903422e+01 1.18381843e+02 1.34075855e-03 2.28983516e-03 4.46810207e+01 -0.0006 -0.0003 0.0005 9.4101 11.7526 19.1356 45.5586 83.9594 156.3916 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 45.4606 83.9084 156.3916 173.6855 247.2085 325.7171 354.6008 409.0741 471.9856 488.5790 500.7877 523.3683 563.5997 597.4886 599.3332 654.6821 675.5573 742.2024 745.5317 783.7280 810.0824 870.9218 894.3416 943.4048 947.0692 980.4242 1005.5354 1008.6519 1029.7698 1110.6991 1152.5695 1176.9936 1202.8906 1251.0460 1274.8496 1316.8668 1348.2731 1371.7460 1412.4710 1457.6350 1475.7138 1512.1043 1547.2968 1609.0837 1623.3342 3137.6165 3152.1071 3161.5685 3167.9651 3176.1971 3501.2509 10.0505 5.5211 6.7964 4.3558 5.6277 9.0069 6.4764 4.5342 3.2425 3.9592 6.4872 7.0576 6.8674 1.7157 8.6334 2.0893 5.5470 3.5248 5.7906 1.4832 3.1038 6.3455 1.7290 6.8366 1.4640 1.3637 1.3354 2.1523 3.6623 1.8065 1.3341 1.6078 2.1534 2.3388 2.4264 2.4473 3.1887 2.9306 3.9337 3.0870 3.5029 7.5906 6.8135 7.2326 7.7409 1.0865 1.0900 1.0932 1.0958 1.1003 1.0640 0.0122 0.0229 0.0979 0.0774 0.2026 0.5630 0.4798 0.4470 0.4256 0.5568 0.9586 1.1390 1.2852 0.3609 1.8271 0.5276 1.4915 1.1440 1.8963 0.5367 1.2001 2.8358 0.8148 3.5850 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