Gaussian 09 GINC-KIMIK2125 CBGUSER 000093183 EM64L-G09RevD.01 19-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 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,6,8,7,11,12,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s4;s3;s3;s5;s6s8;s7;s1s10;s2s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30499.inp" -scrdir="/scratch/" chk=000093183.chk nprocshared=8 mem=31GB #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 000093183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 (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 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 4 11 12 4 6 7 5 8 12 9 13 10 14 9 15 16 11 17 18 1.3465 1.3527 1.1564 1.4106 1.4052 1.4014 1.3921 1.3972 1.4345 1.392 1.0877 1.3875 1.0875 1.3893 1.0877 1.0857 1.3801 1.0836 1.0851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 6 1 1 3 4 4 8 3 3 9 3 3 10 5 5 9 6 6 8 7 7 11 1 1 10 1 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 11 6 7 7 3 5 5 8 12 12 9 13 13 10 14 14 9 15 15 8 16 16 11 17 17 10 18 18 118.2185 120.3377 118.085 121.5773 121.8478 120.091 118.0613 121.6156 120.5682 117.8162 120.392 120.6188 118.9892 120.1986 120.7183 119.083 120.0176 120.914 119.0683 119.5759 120.1767 120.2474 117.5346 121.17 121.2954 124.1156 115.0629 120.8216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 2 2 12 12 5 5 18 18 -1 -2 179.9996 estimate D2E/DX2|estimate D2E/DX2 180.0075 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 11 11 4 4 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 4 4 12 12 3 3 13 13 3 3 14 14 5 5 15 15 7 7 17 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 4 4 11 11 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 3 5 10 18 1 5 1 5 9 13 9 13 10 14 10 14 8 12 8 12 9 15 9 15 8 16 8 16 11 17 11 17 6 16 6 16 1 18 1 18 0.0097 179.995 -0.0047 179.9955 179.99 0.0044 -0.0098 -179.9954 0.0001 179.9967 179.9999 -0.0036 0.0046 -179.9967 -179.9951 0.0036 -179.9903 -0.009 -0.0044 179.9769 -0.0001 -179.9939 -179.9819 0.0243 -0.0047 -179.9986 179.9987 0.0048 0.0 179.9986 -179.9987 -0.0002 0.0047 179.9986 179.9987 -0.0074 -0.0001 179.9997 -179.9986 0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3405 LenP2D= 12528. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.67D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01632 0.02038 0.02047 0.02102 0.02122 0.02148 0.02157 0.02166 0.02182 0.02194 0.02214 0.02251 0.02297 0.02339 0.02344 0.07637 0.13163 0.16000 0.16000 0.16002 0.16027 0.16094 0.22056 0.22192 0.22532 0.23330 0.23751 0.25073 0.25617 0.35076 0.35089 0.35104 0.35333 0.35387 0.35644 0.37871 0.40445 0.41232 0.42313 0.43988 0.45358 0.45646 0.47089 0.47485 0.48410 0.52402 0.54143 1.30376 RFO step: Lambda=-1.60697218D-05 EMin= 1.63180314D-02 1 2 3 0.00114027 0.00000110 0.00000000 0.00000080 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 2.61565 2.54681 2.26059 2.73985 2.70524 2.70759 2.72748 2.65855 2.71898 2.63921 2.07215 2.63671 2.07106 2.69336 2.06845 2.06879 2.70560 2.06845 2.07141 2.05198 2.08826 2.04757 2.14736 2.14325 2.06800 2.07194 2.09501 2.09504 2.09314 2.10214 2.07893 2.10212 2.08619 2.08567 2.11133 2.10656 2.08085 2.09577 2.10247 2.09911 2.08160 2.07517 2.11702 2.09099 2.16221 2.02265 2.09832 3.18060 3.14163 -0.00003 -3.14157 0.00002 -3.14158 -3.14156 -0.00002 0.00003 3.14157 0.00001 -3.14157 -3.14158 0.00002 -0.00002 3.14159 3.14157 -0.00001 3.14155 0.00001 0.00000 -3.14153 0.00002 -3.14159 3.14155 -0.00006 0.00001 -3.14159 3.14159 -0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00002 3.14158 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00125 -0.00024 -0.00152 -0.00076 0.00006 0.00049 0.00050 0.00025 0.00036 0.00039 -0.00001 0.00034 0.00008 0.00040 -0.00013 -0.00014 0.00066 -0.00032 0.00010 0.00028 0.00013 0.00037 -0.00050 -0.00033 0.00002 0.00031 -0.00026 -0.00012 0.00038 -0.00011 0.00005 0.00007 -0.00010 -0.00009 0.00019 -0.00008 0.00018 -0.00010 0.00001 -0.00001 0.00000 -0.00003 0.00029 -0.00026 -0.00018 0.00022 -0.00004 0.00008 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 0.00018 -0.00018 0.00017 -0.00022 0.00002 0.00011 0.00016 -0.00011 -0.00019 -0.00022 0.00002 -0.00031 0.00000 -0.00005 0.00003 0.00002 0.00018 0.00006 -0.00001 -0.00020 -0.00011 -0.00008 0.00020 0.00017 -0.00027 0.00010 -0.00009 -0.00023 0.00033 0.00008 -0.00026 0.00018 0.00003 -0.00022 0.00019 0.00000 -0.00003 0.00004 0.00003 0.00019 -0.00022 0.00000 0.00021 -0.00021 0.00008 0.00025 -0.00033 0.00057 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 0.00000 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 0.00250 -0.00058 -0.00099 -0.00207 0.00013 0.00121 0.00126 0.00052 0.00078 0.00072 0.00001 0.00049 0.00026 0.00096 -0.00034 -0.00037 0.00165 -0.00085 0.00029 0.00101 0.00023 0.00136 -0.00159 -0.00121 -0.00001 0.00122 -0.00112 -0.00069 0.00181 -0.00054 0.00001 0.00053 -0.00054 -0.00084 0.00138 -0.00012 0.00091 -0.00079 0.00033 -0.00004 -0.00028 0.00000 0.00197 -0.00197 -0.00062 0.00140 -0.00078 -0.00026 -0.00014 0.00005 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00005 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00005 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00268 -0.00076 -0.00082 -0.00228 0.00015 0.00133 0.00141 0.00041 0.00059 0.00051 0.00002 0.00018 0.00026 0.00091 -0.00031 -0.00035 0.00184 -0.00079 0.00029 0.00081 0.00012 0.00127 -0.00139 -0.00104 -0.00028 0.00132 -0.00121 -0.00092 0.00213 -0.00046 -0.00025 0.00071 -0.00051 -0.00105 0.00157 -0.00013 0.00087 -0.00075 0.00036 0.00014 -0.00050 0.00000 0.00217 -0.00218 -0.00053 0.00164 -0.00111 0.00031 -0.00015 0.00004 -0.00002 -0.00002 -0.00002 -0.00004 0.00002 -0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00006 -0.00001 0.00000 -0.00007 -0.00003 -0.00001 0.00004 0.00006 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 2.61833 2.54605 2.25977 2.73757 2.70538 2.70892 2.72890 2.65895 2.71957 2.63972 2.07217 2.63689 2.07131 2.69427 2.06815 2.06844 2.70744 2.06766 2.07170 2.05279 2.08837 2.04885 2.14596 2.14220 2.06772 2.07326 2.09379 2.09412 2.09527 2.10168 2.07868 2.10283 2.08567 2.08461 2.11290 2.10644 2.08172 2.09503 2.10283 2.09926 2.08110 2.07518 2.11920 2.08881 2.16168 2.02429 2.09721 3.18091 3.14149 0.00001 3.14159 -0.00001 3.14158 3.14159 0.00001 -0.00001 -3.14159 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00000 3.14159 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001520 0.000291 0.004306 0.001140 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.185865e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 10 10 11 4 11 12 4 6 7 5 8 12 9 13 10 14 9 15 16 11 17 18 1.3841 1.3477 1.1963 1.4499 1.4316 1.4328 1.4433 1.4068 1.4388 1.3966 1.0965 1.3953 1.096 1.4253 1.0946 1.0948 1.4317 1.0946 1.0961 -DE/DX = 0.0013|-DE/DX = -0.0002|-DE/DX = -0.0015|-DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0007|-DE/DX = -0.0003|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 4 4 4 6 1 1 3 4 4 8 3 3 9 3 3 10 5 5 9 6 6 8 7 7 11 1 1 10 1 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 11 6 7 7 3 5 5 8 12 12 9 13 13 10 14 14 9 15 15 8 16 16 11 17 17 10 18 18 117.5699 119.6484 117.3172 123.0345 122.799 118.4878 118.7132 120.035 120.0368 119.9282 120.4438 119.1139 120.4424 119.5296 119.4998 120.9706 120.697 119.224 120.079 120.4626 120.2703 119.2671 118.8987 121.2964 119.8049 123.8857 115.8892 120.2251 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0 A29 2 12 5 18 -1 182.2351 -DE/DX|=|0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 11 11 4 4 6 6 7 7 4 4 7 7 4 4 6 6 1 1 3 3 4 4 12 12 3 3 13 13 3 3 14 14 5 5 15 15 7 7 17 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 4 4 11 11 4 4 4 4 6 6 6 6 7 7 7 7 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 3 5 10 18 1 5 1 5 9 13 9 13 10 14 10 14 8 12 8 12 9 15 9 15 8 16 8 16 11 17 11 17 6 16 6 16 1 18 1 -0.0019 180.001 0.001 180.0008 180.002 -0.0009 0.0019 -180.001 0.0005 180.0011 180.0006 0.0013 -0.0009 -180.0004 -180.0011 -0.0005 -180.0026 0.0008 0.0002 180.0036 0.0009 180.0 179.9975 -0.0033 0.0006 -180.0 179.9999 -0.0007 0.0001 -179.9996 -180.0005 -0.0002 -0.0013 -180.0007 -180.0005 0.0001 -0.0001 -179.9999 -180.0004 -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 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1.16538 -0.01534 0.65361 0.19991 -0.00033 -0.27461 0.65347 -0.43620 0.23484 -1.24482 -0.83510 0.00063 1.86629 -2.01778 2.01030 -0.91425 0.00114 0.20412 -0.31520 0.15213 1.14356 -0.00138 0.91825 -0.94161 0.72862 -0.28785 -1.00343 0.20922 -0.36948 0.37031 -0.26804 -0.55135 0.92203 0.76308 -1.41604 -0.53735 0.95320 1.46925 -0.72018 -2.68678 -1.85860 0.49157 0.89561 -1.20854 -2.15600 -0.09578 -0.05269 -0.07318 -0.04630 -0.02832 -0.04026 -0.00771 0.01551 0.02062 -0.01738 0.01533 -0.08611 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15971 0.83030 0.88791 0.74227 1.05396 1.06003 0.82694 0.06826 0.08778 0.26835 1.16036 0.82965 0.94700 0.74532 0.96487 0.95339 0.82250 0.18478 0.17388 0.21296 1.17425 0.81383 0.76209 0.34174 0.93902 0.93852 0.78391 -0.17206 -0.20980 0.20570 1.17424 0.81364 0.76703 0.35822 0.94726 0.89797 0.79864 0.03290 0.17229 0.21099 1.17425 0.81386 0.75964 0.36833 0.91657 0.91803 0.82253 -0.16879 -0.14355 0.20450 1.17436 0.81399 0.75627 0.54832 0.94510 0.93369 0.74752 0.14893 0.10532 0.23251 1.17437 0.81398 0.75855 0.53337 0.94007 0.95223 0.73303 0.08295 0.11073 0.22423 1.17437 0.81396 0.75746 0.55660 0.96333 0.91990 0.74309 0.18239 0.04200 0.22038 1.17435 0.81410 0.75563 0.51966 0.92825 0.95220 0.75494 -0.02831 0.13298 0.23592 1.17433 0.81410 0.75727 0.49137 0.95627 0.93110 0.76092 0.13161 -0.08106 0.23524 1.17439 0.81410 0.77161 0.48649 0.88104 0.98126 0.74147 0.14011 0.17678 0.21109 1.17453 0.81356 0.78238 0.29122 0.88002 0.88385 0.80418 0.20257 0.19863 0.19846 0.51815 0.23596 0.51869 0.22943 0.51593 0.21590 0.51856 0.23379 0.51710 0.23786 0.52051 0.22056 -4.9259 4.8032 0.0000 6.8800 -66.3218 -65.8572 -70.9409 12.4451 -0.0022 0.0008 1.3849 1.8494 -3.2343 12.4451 -0.0022 0.0008 -59.2074 26.8074 -0.0013 -24.5286 29.6954 -0.0026 5.8489 -5.1882 0.0009 0.0016 -1439.0519 -884.9322 -75.3954 123.3083 -0.0248 60.9621 0.0115 0.0060 0.0028 -406.5775 -266.5169 -186.9865 0.0079 -0.0060 -8.4090 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,10,6,8,7,11,12,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s4;s3;s3;s5;s6s8;s7;s1s10;s2s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.615420 0.000000 2.488397 4.969205 0.000000 1.384142 3.598189 1.449866 0.000000 2.429976 2.634580 2.489176 1.443323 0.000000 3.775163 5.485337 1.431550 2.490964 2.851511 0.000000 2.859278 6.043405 1.432796 2.462050 3.780254 2.517648 0.000000 3.716153 3.536138 2.844548 2.468819 1.406844 2.449534 4.276454 0.000000 4.240522 4.908075 2.454778 2.856964 2.461263 1.396611 3.783276 1.425266 0.000000 2.453127 6.029973 2.443440 2.786849 4.230170 3.774046 1.395287 5.080927 4.897316 0.000000 1.347711 4.925861 2.793390 2.336434 3.652085 4.223026 2.434652 4.804990 5.032746 1.431742 0.000000 2.823880 1.196255 3.810024 2.496474 1.438822 4.290219 4.958514 2.463579 3.774767 5.106203 4.171576 0.000000 4.667090 6.581781 2.186146 3.480564 3.948046 1.096536 2.756891 3.446765 2.169051 4.141833 4.886574 5.386749 0.000000 3.955234 7.060115 2.191005 3.461930 4.673120 2.763860 1.095955 4.933309 4.152092 2.172962 3.440737 5.940371 2.549178 0.000000 4.591112 3.487327 3.939117 3.457766 2.163550 3.437941 5.370991 1.094578 2.189354 6.146325 5.771203 2.675046 4.347618 6.013151 0.000000 5.334933 5.705677 3.449670 3.951610 3.444018 2.165741 4.678640 2.180708 1.094755 5.883029 6.108008 4.642783 2.504038 4.868592 2.509078 0.000000 3.422967 7.035770 3.448235 3.880130 5.323350 4.685291 2.175231 6.160018 5.894132 1.094577 2.192233 6.159613 4.879325 2.527862 7.231719 6.835859 0.000000 2.075553 5.305005 3.889365 3.314160 4.504383 5.318393 3.430333 5.754909 6.091259 2.198063 1.096144 4.756956 5.972630 4.354546 6.662554 7.174591 2.527599 0.000000 1.4578457 0.9514360 0.5757097 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3396 LenP2D= 12441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -493.353157908595 -493.371748918068 -0.018591009473 -493.414404883488 -0.042655965420 -493.327216702367 0.087188181122 -493.468799581459 -0.141582879092 -493.473572456218 -0.004772874759 -493.473750897632 -0.000178441414 -493.473785135679 -0.000034238047 -493.473789487819 -0.000004352140 -493.473682312029 0.000107175790 -493.473682253676 0.000000058353 -493.473682433439 -0.000000179763 -493.473682491839 -0.000000058400 -493.473682510947 -0.000000019109 -493.473682511978 -0.000000001031 -493.473682512121 -0.000000000143 -493.473682512128 -0.000000000007 -493.473682512137 -0.000000000009 -493.473682512 18 4.918734519322e+02 -2.339994614696e+03 7.581696831916e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.93797939e+00 1.88971542e+00 -4.51690693e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.008097245 -0.034392470 -0.000011543 0.062395398 -0.060778195 0.000014449 -0.010765579 0.016064425 -0.000009638 -0.010674272 0.000529218 0.000021779 0.044953297 0.000401942 0.000022430 0.006007815 0.019307531 -0.000006693 -0.023777698 0.000940246 0.000003534 0.015258037 -0.008443365 -0.000017263 -0.016612739 0.017321665 0.000006776 -0.021200218 0.021523467 0.000000469 0.031505603 -0.027506419 -0.000002321 -0.060074364 0.053383518 -0.000032871 -0.005952564 0.002545978 0.000003184 -0.001888698 0.006321937 0.000001234 0.005013830 -0.002718916 0.000006864 0.001733861 0.005645680 -0.000002179 -0.006241769 -0.002524302 -0.000000456 -0.001582696 -0.007621939 0.000002245 0.062395398 0.020448410 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -493.487331211787 -493.487493407912 -0.000162196126 -493.487405035452 0.000088372461 -493.487506717616 -0.000101682164 -493.487511405382 -0.000004687766 -493.487425390386 0.000086014996 -493.487425050967 0.000000339419 -493.487425534242 -0.000000483275 -493.487425558044 -0.000000023801 -493.487425586046 -0.000000028003 -493.487425590299 -0.000000004252 -493.487425590396 -0.000000000097 -493.487425590406 -0.000000000010 -493.487425590413 -0.000000000007 -493.487425590 14 4.909785558766e+02 -2.317948917840e+03 7.477008742701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 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 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 -14.017674 -14.012866 -9.971336 -9.961958 -9.957736 -9.950264 -9.946875 -9.945438 -9.943475 -9.940602 -9.938325 -9.937182 -0.889455 -0.833189 -0.802067 -0.761704 -0.711925 -0.708612 -0.614285 -0.597928 -0.591063 -0.511977 -0.502372 -0.480722 -0.450948 -0.433494 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-0.05234 -0.03249 -0.00501 0.00000 -0.00002 0.05846 -0.14819 -0.07210 0.01971 0.00001 0.01781 0.00000 0.07057 0.02217 0.11667 0.06228 0.02630 -0.00003 0.04660 0.02522 0.07655 0.00004 0.05623 -0.10076 0.02425 -0.08218 0.13830 0.12868 -0.09593 -0.02019 0.07881 -0.06121 -0.14827 -0.16549 -0.40901 -0.33211 -0.35881 0.49513 0.31397 0.80314 0.57514 0.21996 -0.35607 0.40805 0.54750 0.02209 0.01197 0.01302 -0.00438 -0.00324 0.00397 -0.00018 -0.00006 -0.00917 0.00293 -0.00190 0.01397 0.00151 -0.00022 0.00078 0.00115 0.00122 -0.00027 0.00177 -0.00030 0.00070 0.00077 0.00023 0.00155 -0.00425 0.00337 -0.00073 0.00921 -0.00709 0.00775 -0.00329 0.00188 0.00366 -0.00047 -0.02104 0.02634 0.01593 0.04152 0.07990 0.00000 0.06704 -0.10490 -0.00369 -0.00002 0.10547 0.00000 0.00801 -0.01918 0.00000 0.00000 0.00000 0.15206 0.00000 0.00000 0.00000 0.00225 0.00000 0.00001 0.08380 -0.44024 -0.36473 0.09112 0.00085 -0.45200 -0.57452 -0.28237 0.48350 0.01341 0.58095 0.13850 -1.02205 0.00004 0.72133 -0.45432 0.45340 -0.00017 -0.98951 0.00115 0.28361 1.38694 -0.00014 -0.13921 -0.96832 -0.00007 0.68169 -0.35602 -0.00005 -0.49365 -1.04157 0.03598 -0.00005 0.00000 0.02781 -0.61245 -0.84796 -0.43203 0.00030 1.13133 -0.00007 0.64761 1.18906 2.83003 1.51912 0.46072 0.00012 -0.31645 -0.20747 0.90004 0.00085 1.15532 -0.83254 0.63920 0.40099 -0.64913 -0.79706 0.22592 -0.07880 -0.25905 -0.50019 0.96715 0.78047 1.21954 0.74409 0.90067 -1.32998 -1.08106 -2.57625 -1.79438 -0.46863 0.98740 -1.20158 -2.07856 -0.09770 -0.04466 -0.07227 0.03593 0.00593 -0.04933 -0.01715 0.01112 0.03277 0.01395 0.01928 -0.08583 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.15979 0.83024 0.89175 0.75890 1.05511 1.03643 0.82288 0.06647 0.09407 0.27456 1.16046 0.82961 0.95434 0.76845 0.94596 0.93595 0.81594 0.19661 0.18477 0.22702 1.17434 0.81390 0.75821 0.40140 0.92048 0.91976 0.77304 -0.17444 -0.22487 0.21344 1.17437 0.81372 0.76057 0.45891 0.92099 0.87443 0.78268 0.03917 0.15494 0.21890 1.17431 0.81392 0.75742 0.39563 0.90056 0.91020 0.81470 -0.18276 -0.15621 0.21300 1.17440 0.81403 0.75580 0.55941 0.93935 0.92197 0.74663 0.14102 0.10345 0.23756 1.17441 0.81403 0.75847 0.53925 0.92566 0.94535 0.73254 0.08218 0.10790 0.23095 1.17441 0.81400 0.75651 0.57984 0.95430 0.90717 0.73838 0.18140 0.04573 0.22608 1.17440 0.81414 0.75552 0.53081 0.91814 0.94109 0.75145 -0.02585 0.13124 0.23932 1.17440 0.81415 0.75693 0.51513 0.94221 0.91772 0.75271 0.12983 -0.07656 0.24167 1.17444 0.81414 0.77239 0.50537 0.87271 0.96756 0.73506 0.13243 0.17152 0.21548 1.17458 0.81363 0.78545 0.32078 0.86528 0.87127 0.79108 0.19389 0.19481 0.20492 0.51378 0.24429 0.51410 0.23770 0.51261 0.22387 0.51417 0.24511 0.51257 0.25141 0.51517 0.23375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H 0.009811 -0.019092 0.424720 -0.198672 0.359215 -0.393623 -0.310750 -0.377827 -0.230265 -0.168193 -0.361094 -0.215698 0.241929 0.248199 0.263528 0.240716 0.236015 0.251081 0.00000 -1.94001580e+00 1.87359008e+00 9.67221757e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9310 4.7622 0.0002 6.8552 -66.5212 -65.5982 -71.7676 12.5875 0.0004 -0.0005 1.4411 2.3641 -3.8053 12.5875 0.0004 -0.0005 -61.6899 27.8608 -0.0046 -26.6005 30.9081 0.0022 5.6834 -5.1210 0.0001 -0.0021 -1493.0878 -916.3904 -77.2156 132.6334 0.0295 69.6841 -0.0083 0.0243 -0.0065 -420.2385 -277.2951 -194.8958 -0.0090 0.0099 -6.9947 0 -493.4874256 3.517E-9 5.716E-4 1.0714572,1.7576724,-2.8291295,9.3585111,0.0003302,-0.0003581 C01 [X(C10H6N2)] -1.9400158 1.8735901 0.0000967 @ -0.000846806 -0.000936729 0.000002904 -0.001051160 0.001104269 0.000001384 0.001086859 -0.001116844 0.000001790 -0.000236398 0.001968301 -0.000004729 0.000501968 0.000104401 -0.000002487 -0.000665293 0.000151975 0.000001572 -0.000502312 0.000343643 -0.000000608 0.000354200 -0.000119425 0.000002729 0.000173406 0.000438468 -0.000000652 -0.000850688 0.000392110 0.000000443 0.000826643 -0.000709482 -0.000000364 0.001155380 -0.001490755 -0.000000625 -0.000012814 -0.000014995 -0.000000558 0.000037779 0.000145580 0.000000002 -0.000158377 0.000116560 -0.000000575 -0.000064656 -0.000122845 -0.000000020 0.000385014 -0.000182847 0.000000199 -0.000132745 -0.000071383 -0.000000405 148.12040000000002 AuxInfo=1/0/N:9,10,6,8,7,11,12,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s4;s3;s3;s5;s6s8;s7;s1s10;s2s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000093183 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H6N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,6,8,7,11,12,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s4;s3;s3;s5;s6s8;s7;s1s10;s2s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29683.inp" -scrdir="/scratch/" chk=000093183-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 000093183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 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 (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| 0.001911 0.000563 0.005007 0.001700 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.083067e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 585.7820885238 132 312 132 40 40 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,10,6,8,7,11,12,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s4;s3;s3;s5;s6s8;s7;s1s10;s2s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.615420 0.000000 2.488398 4.969205 0.000000 1.384142 3.598189 1.449866 0.000000 2.429976 2.634581 2.489175 1.443322 0.000000 3.775163 5.485337 1.431550 2.490964 2.851511 0.000000 2.859278 6.043405 1.432797 2.462050 3.780253 2.517648 0.000000 3.716153 3.536138 2.844547 2.468818 1.406843 2.449534 4.276454 0.000000 4.240522 4.908075 2.454778 2.856964 2.461263 1.396610 3.783276 1.425265 0.000000 2.453128 6.029973 2.443440 2.786849 4.230169 3.774045 1.395287 5.080926 4.897315 0.000000 1.347712 4.925861 2.793389 2.336434 3.652085 4.223026 2.434651 4.804989 5.032746 1.431742 0.000000 2.823880 1.196256 3.810024 2.496473 1.438822 4.290218 4.958514 2.463579 3.774767 5.106203 4.171576 0.000000 4.667090 6.581781 2.186147 3.480564 3.948046 1.096536 2.756892 3.446764 2.169050 4.141833 4.886574 5.386749 0.000000 3.955233 7.060115 2.191005 3.461930 4.673119 2.763860 1.095956 4.933309 4.152091 2.172961 3.440736 5.940371 2.549179 0.000000 4.591112 3.487327 3.939117 3.457766 2.163550 3.437941 5.370991 1.094579 2.189354 6.146325 5.771203 2.675045 4.347618 6.013151 0.000000 5.334933 5.705677 3.449670 3.951611 3.444018 2.165741 4.678641 2.180708 1.094755 5.883029 6.108008 4.642782 2.504038 4.868591 2.509078 0.000000 3.422967 7.035771 3.448235 3.880130 5.323349 4.685291 2.175231 6.160017 5.894131 1.094577 2.192232 6.159613 4.879325 2.527862 7.231719 6.835859 0.000000 2.075553 5.305005 3.889365 3.314159 4.504382 5.318392 3.430332 5.754908 6.091258 2.198063 1.096144 4.756955 5.972630 4.354546 6.662554 7.174591 2.527599 0.000000 C10H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,10,6,8,7,11,12,3,5,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s4;s3;s3;s5;s6s8;s7;s1s10;s2s5;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 1.4578460 0.9514361 0.5757098 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= 3570 NPrTT= 18798 LenC2= 3396 LenP2D= 12441. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 5.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -493.378976081167 -493.381146328865 -0.002170247698 -493.425896898595 -0.044750569730 -493.345930489868 0.079966408727 -493.482858433308 -0.136927943440 -493.487179504098 -0.004321070790 -493.487346659883 -0.000167155784 -493.487395356584 -0.000048696701 -493.487405484300 -0.000010127716 -493.487369729397 0.000035754903 -493.487369550108 0.000000179289 -493.487369826697 -0.000000276589 -493.487369832655 -0.000000005959 -493.487369858303 -0.000000025648 -493.487369859428 -0.000000001125 -493.487369859565 -0.000000000137 -493.487369859581 -0.000000000016 -493.487369859584 -0.000000000003 -493.487369860 18 4.909788797467e+02 -2.317949603883e+03 7.477012657531e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.46D-15 1.75D-09 XBig12= 4.68D+02 1.20D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.46D-15 1.75D-09 XBig12= 1.10D+02 2.31D+00. 54 vectors produced by pass 2 Test12= 6.46D-15 1.75D-09 XBig12= 1.09D+00 1.44D-01. 54 vectors produced by pass 3 Test12= 6.46D-15 1.75D-09 XBig12= 5.14D-04 6.63D-03. 46 vectors produced by pass 4 Test12= 6.46D-15 1.75D-09 XBig12= 1.26D-07 6.61D-05. 12 vectors produced by pass 5 Test12= 6.46D-15 1.75D-09 XBig12= 1.48D-11 5.23D-07. 2 vectors produced by pass 6 Test12= 6.46D-15 1.75D-09 XBig12= 1.90D-15 4.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 276 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.599 1.841 146.548 -0.004 0.001 45.266 352.836 -9.947 351.360 -0.009 0.005 66.835 (Enter /mnt/data/applications/G09/g09/l716.exe) PT535.600S 2017-06-19T13:23:06.000+02:00 -14.01766 -14.01286 -9.97133 -9.96195 -9.95772 -9.95026 -9.94687 -9.94543 -9.94346 -9.94059 -9.93831 -9.93717 -0.88944 -0.83319 -0.80206 -0.76170 -0.71192 -0.70861 -0.61428 -0.59792 -0.59106 -0.51197 -0.50237 -0.48071 -0.45094 -0.43349 -0.41321 -0.39625 -0.39103 -0.37917 -0.35738 -0.34100 -0.33880 -0.31879 -0.29857 -0.29078 -0.28472 -0.25622 -0.23141 -0.22111 -0.11514 -0.07363 -0.06263 -0.00909 0.00477 0.04690 0.07909 0.09107 0.10528 0.10906 0.11892 0.11926 0.12584 0.14962 0.16662 0.18488 0.19583 0.19630 0.22419 0.23660 0.25145 0.25898 0.26625 0.26847 0.28137 0.28302 0.30479 0.31042 0.31932 0.32876 0.33498 0.33773 0.34840 0.35679 0.36940 0.37632 0.37782 0.38200 0.38438 0.41807 0.41853 0.42948 0.44985 0.45527 0.46616 0.47332 0.51693 0.52695 0.56861 0.57375 0.58804 0.59847 0.60957 0.61793 0.65054 0.66908 0.68799 0.69004 0.72874 0.77032 0.79116 0.85180 0.86994 0.88476 0.90898 0.92785 0.96333 0.97247 0.99205 1.05470 1.09791 1.11204 1.13976 1.16588 1.20556 1.22480 1.34710 1.37890 1.41702 1.46734 22.24020 22.43569 22.51699 22.52793 22.57538 22.61385 22.64241 22.68765 22.70509 22.75097 31.49087 31.52671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H 0.009764 -0.019108 0.424722 -0.198644 0.359338 -0.393661 -0.310758 -0.377878 -0.230245 -0.168213 -0.361069 -0.215679 0.241918 0.248200 0.263526 0.240701 0.236015 0.251071 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C 0.009764 -0.019108 0.424722 -0.198644 0.359338 -0.151744 -0.062557 -0.114352 0.010456 0.067802 -0.109998 -0.215679 0.00000 -1.85091094e+00 1.96177023e+00 9.70651079e-05 1.63598978e+02 1.84145485e+00 1.46548443e+02 -3.62298035e-03 1.46567967e-03 4.52663180e+01 -15.7547 -5.8056 -0.0006 -0.0004 0.0003 7.8549 102.4779 132.1437 174.0779 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 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 102.4701 132.1241 174.0766 199.4543 345.6214 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