Gaussian 09 GINC-KIMIK2072 CBGUSER 000087802 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.10039999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13068.inp" -scrdir="/scratch/" chk=000087802.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 000087802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 13 9 11 9 12 10 12 10 14 15 11 16 17 12 18 19 9 10 1.3659 1.3699 1.0113 1.3716 1.3159 1.3548 1.3505 1.352 1.3544 1.4046 1.011 1.0108 1.3515 1.0154 1.015 1.4137 1.0106 1.0106 1.3884 1.3809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 10 10 10 14 11 11 16 12 12 18 1 1 9 2 2 3 4 4 5 1 1 2 3 3 4 1 1 1 2 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 11 13 13 11 12 12 14 15 15 16 17 17 18 19 19 9 10 10 3 8 8 5 8 8 2 6 6 4 7 7 107.3913 126.5179 126.0908 104.649 112.3908 117.4424 119.1186 120.6593 120.2221 122.6983 121.5097 115.7919 119.4275 119.4239 121.1487 104.6729 134.5221 120.8049 126.1708 111.1204 122.7088 120.8532 117.8238 121.323 112.1664 118.1738 129.6598 128.8292 115.6167 115.5541 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 8 8 13 13 11 11 9 9 12 12 9 9 12 12 10 10 14 14 15 15 16 16 17 17 18 18 19 19 1 1 10 10 1 1 9 9 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 11 11 9 9 12 12 10 10 12 12 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 10 9 10 2 6 2 6 3 8 1 6 2 8 4 7 5 8 3 7 4 8 4 8 1 2 1 2 3 4 3 4 2 3 2 3 4 5 4 5 0.0045 -179.9912 179.9957 0.0 -0.0013 179.9922 -179.9926 0.001 179.9849 0.0055 -0.0025 -179.9951 -179.9948 -0.0176 0.0132 -179.9913 179.962 -0.0095 0.0003 -179.9952 0.0542 -179.9753 179.9803 -0.0492 0.0273 -179.9804 179.9435 -0.0642 -0.0124 179.9837 179.996 -0.0079 -0.0063 -179.9865 179.9902 0.01 180.0 0.0287 0.0048 -179.9665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3528 LenP2D= 12643. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.17D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01510 0.01510 0.01630 0.01630 0.01989 0.02072 0.02116 0.02184 0.02227 0.02240 0.02310 0.02318 0.02331 0.02334 0.02334 0.02407 0.11462 0.16000 0.16000 0.16000 0.16005 0.16037 0.16137 0.22083 0.24076 0.25000 0.25000 0.25000 0.25016 0.25477 0.29984 0.40924 0.42694 0.44426 0.45050 0.45121 0.45197 0.45807 0.45833 0.45855 0.45877 0.45921 0.47314 0.48160 0.51061 0.52218 0.53340 0.54298 0.54581 0.57569 0.61465 RFO step: Lambda=-1.05833359D-05. 1 2 3 0.00133535 0.00000223 0.00000000 0.00000191 0.00000012 0.00000012 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 2.68281 2.65230 1.92212 2.65973 2.54796 2.57499 2.59210 2.58375 2.60853 2.62193 1.92293 1.91714 2.60371 1.91709 1.91967 2.61058 1.91904 1.91786 2.71224 2.67248 1.85173 2.22338 2.20808 1.83019 1.98040 2.06168 2.04621 2.14570 2.09128 2.14798 2.04312 2.09208 2.06923 2.08357 2.13039 1.83548 2.37676 2.07094 2.20166 1.92848 2.15304 2.03279 2.07299 2.17740 1.97890 2.14104 2.16324 2.22731 2.03507 2.02080 -0.00001 -3.14157 3.14148 -0.00008 0.00000 3.14153 -3.14148 0.00004 3.14156 0.00000 0.00000 -3.14153 -3.14154 0.00002 -0.00003 3.14158 3.14154 0.00003 0.00001 3.14158 0.00018 -3.14150 3.14103 -0.00064 0.00041 -3.14125 3.14135 -0.00031 -0.00003 3.14158 -3.14153 0.00008 0.00001 -3.14156 3.14157 0.00001 3.14152 0.00001 -0.00003 -3.14154 -0.00048 -0.00163 0.00002 -0.00028 0.00024 -0.00036 -0.00005 0.00042 -0.00080 0.00042 0.00004 -0.00016 -0.00004 -0.00016 0.00012 0.00045 -0.00004 -0.00003 -0.00058 -0.00088 0.00019 -0.00028 0.00009 -0.00038 -0.00009 -0.00023 -0.00006 -0.00001 0.00007 0.00019 -0.00019 0.00001 0.00006 0.00005 -0.00011 -0.00002 -0.00033 0.00034 0.00012 0.00000 -0.00012 -0.00010 -0.00011 0.00022 0.00022 0.00013 -0.00035 0.00021 -0.00021 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 0.00075 -0.00118 -0.00017 0.00067 0.00044 -0.00050 0.00039 0.00077 0.00017 -0.00001 0.00004 -0.00006 0.00027 -0.00019 0.00004 0.00019 -0.00004 -0.00004 -0.00049 -0.00065 0.00057 -0.00026 -0.00032 0.00042 0.00011 0.00001 -0.00109 0.00104 0.00005 0.00072 -0.00232 0.00160 -0.00001 0.00023 -0.00022 -0.00009 0.00020 -0.00011 -0.00004 -0.00042 0.00046 -0.00057 0.00007 0.00050 -0.00049 0.00123 -0.00074 -0.00053 0.00032 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00004 0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00000 -0.00117 -0.00297 0.00019 -0.00057 0.00046 -0.00054 -0.00012 0.00062 -0.00153 0.00092 0.00013 -0.00033 -0.00006 -0.00033 0.00030 0.00079 -0.00005 -0.00003 -0.00079 -0.00153 -0.00004 -0.00131 0.00135 -0.00162 -0.00038 -0.00088 -0.00006 -0.00039 0.00044 0.00100 -0.00071 -0.00029 0.00033 0.00025 -0.00057 -0.00016 -0.00129 0.00145 0.00039 0.00055 -0.00094 -0.00057 -0.00051 0.00107 0.00126 0.00043 -0.00168 0.00126 -0.00111 -0.00015 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00005 -0.00001 0.00002 0.00000 0.00004 -0.00003 0.00001 0.00003 -0.00007 0.00001 0.00000 0.00008 -0.00002 0.00000 0.00011 0.00013 0.00000 -0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00005 -0.00004 0.00004 -0.00004 -0.00042 -0.00415 0.00002 0.00010 0.00089 -0.00104 0.00027 0.00139 -0.00136 0.00090 0.00017 -0.00039 0.00022 -0.00051 0.00034 0.00098 -0.00009 -0.00006 -0.00128 -0.00218 0.00054 -0.00157 0.00103 -0.00120 -0.00027 -0.00088 -0.00115 0.00065 0.00050 0.00171 -0.00303 0.00131 0.00032 0.00047 -0.00079 -0.00024 -0.00110 0.00134 0.00035 0.00014 -0.00048 -0.00113 -0.00044 0.00157 0.00077 0.00165 -0.00242 0.00073 -0.00079 0.00007 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00004 -0.00002 0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00003 -0.00009 -0.00002 0.00002 0.00008 -0.00002 0.00000 0.00015 0.00017 0.00000 -0.00002 -0.00003 -0.00005 0.00001 0.00000 0.00002 0.00000 0.00003 -0.00004 0.00002 -0.00005 2.68239 2.64815 1.92214 2.65983 2.54885 2.57396 2.59237 2.58514 2.60717 2.62283 1.92310 1.91675 2.60393 1.91658 1.92001 2.61155 1.91895 1.91779 2.71096 2.67030 1.85226 2.22181 2.20912 1.82899 1.98013 2.06080 2.04506 2.14635 2.09178 2.14970 2.04009 2.09340 2.06955 2.08404 2.12960 1.83523 2.37567 2.07228 2.20201 1.92862 2.15256 2.03166 2.07256 2.17897 1.97967 2.14269 2.16082 2.22804 2.03428 2.02087 -0.00001 -3.14158 3.14146 -0.00011 0.00000 3.14154 -3.14147 0.00007 3.14156 -0.00002 0.00002 -3.14153 -3.14158 0.00001 -0.00002 3.14157 3.14158 0.00000 0.00002 -3.14157 0.00009 -3.14152 3.14105 -0.00056 0.00039 -3.14126 3.14150 -0.00014 -0.00003 3.14156 -3.14156 0.00003 0.00002 -3.14156 -3.14159 0.00001 3.14155 -0.00002 -0.00002 -3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001633 0.000270 0.008132 0.001336 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.140283e-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 R20 1 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 11 13 9 11 9 12 10 12 10 14 15 11 16 17 12 18 19 9 10 1.4197 1.4035 1.0171 1.4075 1.3483 1.3626 1.3717 1.3673 1.3804 1.3875 1.0176 1.0145 1.3778 1.0145 1.0158 1.3815 1.0155 1.0149 1.4353 1.4142 -DE/DX = -0.0005|-DE/DX = -0.0016|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0009 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 8 8 11 9 9 10 10 10 14 11 11 16 12 12 18 1 1 9 2 2 3 4 4 5 1 1 2 3 3 4 1 1 1 2 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 11 13 13 11 12 12 14 15 15 16 17 17 18 19 19 9 10 10 3 8 8 5 8 8 2 6 6 4 7 7 106.0961 127.39 126.5139 104.862 113.4686 118.1253 117.239 122.9394 119.8216 123.0703 117.0622 119.8675 118.5581 119.3796 122.0624 105.1652 136.1784 118.6563 126.1458 110.4938 123.3603 116.4703 118.7737 124.756 113.3829 122.6726 123.9446 127.6157 116.6009 115.7834 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0 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 13 13 8 8 13 13 11 11 9 9 12 12 9 9 12 12 10 10 14 14 15 15 16 16 17 17 18 18 19 19 1 1 10 10 1 1 9 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 11 11 11 11 9 9 11 11 9 9 12 12 10 10 12 12 10 10 10 10 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 9 10 9 10 2 6 2 6 3 8 1 6 2 8 4 7 5 8 3 7 4 8 4 8 1 2 1 2 3 4 3 4 2 3 2 3 4 5 4 -0.0003 -179.9984 179.9936 -0.0045 0.0002 179.9965 -179.9938 0.0025 179.9982 -0.0003 0.0 -179.9962 -179.9968 0.0014 -0.0019 179.9993 179.9971 0.0015 0.0005 -180.0007 0.0102 -179.9944 179.968 -0.0367 0.0235 -179.9806 179.9862 -0.0178 -0.0019 179.9991 -179.9963 0.0047 0.0004 -179.9981 -180.0011 0.0004 179.996 0.0007 -0.0019 -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 0 158.10039999999998 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.229018 0.000000 3.484489 2.431083 0.000000 3.677709 4.081696 2.439662 0.000000 3.077148 4.700718 4.232691 2.397619 0.000000 2.334847 2.414104 4.747195 5.783164 5.399817 0.000000 5.361550 4.760418 2.339543 2.341999 4.739545 7.000828 0.000000 1.365871 2.276253 2.407528 2.340393 2.428281 3.473089 4.034191 0.000000 2.180382 1.371575 1.354813 2.722965 3.699774 3.461444 3.539429 1.388430 0.000000 2.533277 3.575741 2.828083 1.351962 1.404633 4.801063 3.580653 1.380890 2.407972 0.000000 1.369949 1.315859 3.445489 4.464625 4.371633 1.351462 5.661766 2.204753 2.127335 3.574915 0.000000 3.950464 3.567346 1.350503 1.354392 3.615079 5.678975 1.413743 2.620749 2.247957 2.312988 4.329099 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0.08088 -0.01631 -0.00006 0.00004 0.20257 -0.00016 0.09086 -0.04535 0.00017 -0.23225 -0.07324 0.16352 0.00185 0.17189 0.22332 -0.05842 -2.03984 -0.64338 0.00512 -0.76765 -0.71760 0.11892 0.24961 1.43791 -0.11039 1.04643 -0.56229 -0.23369 0.10600 0.42704 -0.03592 0.50523 -0.35376 0.08676 0.64259 -0.00043 -0.01640 0.12443 -0.47120 -0.03535 0.01845 0.03948 -0.01923 0.01097 0.00164 -0.02641 -0.00743 0.00122 0.00346 0.01437 0.02920 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15902 0.83117 0.82601 0.69653 0.98908 0.98768 1.19577 0.13825 0.14677 0.47674 1.15963 0.83044 0.87857 0.71718 0.91352 1.11551 0.94662 -0.09468 0.24541 0.30096 1.15966 0.83041 0.88276 0.71328 0.91015 1.12885 0.92515 -0.12044 0.27936 0.29784 1.15955 0.83057 0.87192 0.69140 1.07874 0.96405 0.94916 0.21929 -0.02067 0.32299 1.15904 0.83138 0.81386 0.74462 0.98448 0.94478 1.22539 0.17626 0.19815 0.57223 1.15896 0.83148 0.81471 0.70666 0.95647 0.99385 1.23616 0.17258 0.18235 0.55254 1.15908 0.83138 0.81914 0.72830 0.94857 0.98249 1.21620 0.18886 0.17091 0.56725 1.17402 0.81411 0.75084 0.22728 0.83867 0.94420 0.93316 -0.07369 0.03960 0.23817 1.17425 0.81403 0.77343 0.32552 0.89289 0.90463 0.82730 -0.11896 0.24311 0.21239 1.17432 0.81414 0.77014 0.21313 0.91954 0.84971 0.80999 0.16019 -0.03101 0.17678 1.17429 0.81424 0.78061 0.15445 0.87768 0.86142 0.84687 -0.00365 0.24732 0.17088 1.17439 0.81434 0.77846 0.24853 0.86722 0.87355 0.80201 0.07376 0.23754 0.19747 0.49858 0.21576 0.49072 0.18407 0.50085 0.20682 0.49452 0.19556 0.48709 0.16834 0.49328 0.18857 0.49507 0.19520 4.1519 -6.1307 -0.0035 7.4043 -41.4242 -61.5591 -74.0200 -9.8710 -0.0100 0.0033 17.5769 -2.5580 -15.0189 -9.8710 -0.0100 0.0033 60.7066 -51.8940 -0.0034 -6.3899 10.7154 -0.0380 0.3153 3.6473 -0.0135 -0.0139 -1083.5262 -613.2262 -73.5801 -60.6258 -0.1810 -13.9769 0.0398 0.0010 -0.0005 -312.0116 -342.1627 -156.2899 -0.0042 -0.0111 4.7274 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.10039999999998 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.299998 0.000000 3.581166 2.469854 0.000000 3.787872 4.156161 2.469474 0.000000 3.233296 4.818050 4.249750 2.342136 0.000000 2.440539 2.406466 4.799836 5.924110 5.673591 0.000000 5.456957 4.802497 2.342419 2.339396 4.680612 7.070378 0.000000 1.419682 2.335681 2.463255 2.393930 2.482392 3.581364 4.079772 0.000000 2.267498 1.407467 1.362627 2.761308 3.758880 3.522910 3.548464 1.435256 0.000000 2.629195 3.652776 2.864611 1.367262 1.387465 4.962174 3.591106 1.414216 2.450863 0.000000 1.403538 1.348321 3.509350 4.557436 4.526506 1.377826 5.728217 2.256169 2.184589 3.663682 0.000000 4.077950 3.638333 1.371681 1.380374 3.605449 5.790562 1.381458 2.698800 2.286259 2.356740 4.426492 0.000000 1.017140 3.270259 4.539011 4.368828 3.230429 2.773761 6.265343 2.191755 3.260773 3.062466 2.168728 4.886480 0.000000 4.238379 5.684406 4.762840 2.483245 1.017571 6.678464 4.695411 3.368015 4.512631 2.062261 5.501093 3.859183 4.240818 0.000000 3.048122 5.007072 4.910883 3.286659 1.014509 5.411514 5.620033 2.762827 4.175446 2.117794 4.439764 4.461612 2.731829 1.758249 0.000000 2.709411 3.328824 5.619538 6.443653 5.824312 1.014481 7.818501 4.050427 4.288490 5.337994 2.110218 6.491150 2.657391 6.841879 5.389214 0.000000 3.331613 2.601692 5.070184 6.539291 6.545829 1.015847 7.403981 4.300525 3.930728 5.711834 2.050347 6.211543 3.771374 7.534385 6.357672 1.757141 0.000000 5.966566 4.921421 2.503576 3.262765 5.596126 7.292636 1.015514 4.668316 3.850510 4.415312 6.012919 2.069057 6.853089 5.679488 6.499530 8.123114 7.491736 0.000000 6.060688 5.682254 3.267030 2.505569 4.722280 7.867499 1.014886 4.645471 4.359051 3.868164 6.501792 2.077032 6.776044 4.516650 5.718394 8.554711 8.272637 1.776363 0.000000 1.7811248 0.7153568 0.5103742 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= 131 131 131 131 131 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= 3741 NPrTT= 19579 LenC2= 3516 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.33D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -577.064432542489 -577.068084299821 -0.003651757332 -577.231033338668 -0.162949038847 -577.246253424353 -0.015220085685 -577.283401125709 -0.037147701355 -577.285230112515 -0.001828986806 -577.285587548235 -0.000357435721 -577.285603669069 -0.000016120834 -577.285607641744 -0.000003972675 -577.285610889610 -0.000003247867 -577.285610984354 -0.000000094744 -577.285611029848 -0.000000045493 -577.285611080920 -0.000000051072 -577.285611082343 -0.000000001423 -577.285611082409 -0.000000000065 -577.285611082436 -0.000000000027 -577.285611082431 0.000000000005 -577.285611082 17 5.755152967660e+02 -2.725834692570e+03 8.842326766671e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63347409e+00 -2.41200960e+00 -1.38183272e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.020969394 -0.037753448 0.000003764 0.012308120 0.038164640 -0.000005095 0.004132370 0.010996810 -0.000015557 -0.010287717 -0.022010021 -0.000004463 -0.004918452 0.016414608 -0.000027457 0.035292869 0.008159067 -0.000015164 0.017130416 -0.012199812 -0.000003753 -0.007595398 -0.013619840 -0.000025932 -0.023780964 0.029774193 0.000031415 -0.007862347 -0.025690544 0.000042876 0.011959972 -0.012052839 0.000000066 -0.039176529 0.026972198 0.000003777 0.003065990 -0.004368960 -0.000001039 -0.004763417 -0.002347016 0.000002555 0.001159333 -0.003489917 -0.000002600 -0.002759416 -0.001430050 0.000004173 -0.004638761 0.003809615 0.000012176 0.002406019 0.004077993 -0.000002512 -0.002641482 -0.003406679 0.000002769 0.039176529 0.014125995 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -577.300052198341 -577.300119783304 -0.000067584963 -577.300099390575 0.000020392729 -577.300126360399 -0.000026969824 -577.300072098323 0.000054262076 -577.300072127152 -0.000000028829 -577.300072235978 -0.000000108826 -577.300072264548 -0.000000028570 -577.300072270826 -0.000000006278 -577.300072271026 -0.000000000200 -577.300072271079 -0.000000000052 -577.300072271085 -0.000000000007 -577.300072271 12 5.747738148943e+02 -2.702880740430e+03 8.733298112240e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214719. IVT= 74064 IEndB= 74064 NGot= 402653184 MDV= 361668586 LenX= 361668586 LenY= 361650189 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.054168 -14.028660 -14.013420 -13.988353 -13.972642 -13.972372 -13.963906 -10.007384 -9.981789 -9.979198 -9.945785 -9.930283 -0.943855 -0.896060 -0.850404 -0.842159 -0.809951 -0.785609 -0.768262 -0.674871 -0.591522 -0.579731 -0.564057 -0.534156 -0.513251 -0.485768 -0.476414 -0.452855 -0.445086 -0.406667 -0.405291 -0.403721 -0.384005 -0.360542 -0.314115 -0.282311 -0.257763 -0.240790 -0.213526 -0.202567 -0.190053 -0.180403 -0.158236 -0.029892 0.003982 0.015665 0.034167 0.047861 0.083184 0.089383 0.096683 0.115448 0.126353 0.136128 0.147202 0.161423 0.186095 0.198625 0.216447 0.228698 0.250898 0.258484 0.262423 0.273875 0.289272 0.303427 0.307159 0.321836 0.347330 0.348950 0.359883 0.380242 0.390040 0.398532 0.408809 0.415448 0.430296 0.439660 0.439683 0.447788 0.477023 0.491935 0.499509 0.515851 0.522893 0.551513 0.574328 0.578437 0.592721 0.617318 0.640907 0.655566 0.666810 0.687351 0.692954 0.745152 0.749511 0.769755 0.798710 0.807207 0.812515 0.844568 0.863078 0.893713 0.915523 0.929723 0.950595 0.960043 0.993019 1.025280 1.042431 1.078016 1.108277 1.167297 1.219870 1.312481 1.346562 1.398150 1.412225 1.456636 1.510000 1.556198 22.343095 22.441745 22.499633 22.592506 22.697861 31.442953 31.466559 31.482761 31.488484 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.15910 0.83120 0.82143 0.72801 0.96304 0.97329 1.19120 0.15666 0.15584 0.48635 1.15976 0.83034 0.88446 0.75243 0.89721 1.08741 0.94134 -0.04925 0.25487 0.31699 1.15968 0.83041 0.88153 0.72720 0.89851 1.12131 0.93010 -0.11159 0.28874 0.30836 1.15962 0.83052 0.87360 0.71646 1.05960 0.95156 0.95386 0.23120 0.01056 0.33589 1.15905 0.83137 0.81545 0.74211 0.98700 0.94776 1.22109 0.19448 0.18551 0.56261 1.15899 0.83147 0.81483 0.71546 0.94364 0.99463 1.23231 0.17542 0.18861 0.55450 1.15905 0.83138 0.82037 0.72301 0.95833 0.98731 1.21178 0.18099 0.17495 0.55094 1.17414 0.81422 0.74392 0.28720 0.80574 0.91631 0.92896 -0.08108 0.02983 0.25458 1.17435 0.81410 0.77223 0.36484 0.88079 0.88565 0.80929 -0.11218 0.23036 0.21829 1.17438 0.81415 0.77273 0.22053 0.90730 0.84859 0.80175 0.13520 -0.03685 0.18373 1.17439 0.81430 0.78026 0.18106 0.86400 0.84183 0.83137 -0.01010 0.22487 0.18236 1.17443 0.81435 0.77991 0.24691 0.86766 0.86689 0.79412 0.07089 0.22984 0.19823 0.49374 0.21810 0.48717 0.18406 0.49722 0.20681 0.49367 0.19517 0.48526 0.16716 0.48971 0.18535 0.49136 0.19142 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N N C C C C C H H H H H H H -0.466120 -0.075546 -0.034246 -0.122862 -0.646424 -0.609862 -0.598103 0.126168 -0.037729 0.178479 0.115654 -0.043234 0.288166 0.328772 0.295977 0.311167 0.347588 0.324941 0.317213 0.00000 1.37212607e+00 -2.31649397e+00 -6.25760822e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4876 -5.8879 -0.0016 6.8433 -39.8378 -60.2147 -74.6462 -9.6654 -0.0050 0.0038 18.3951 -1.9818 -16.4133 -9.6654 -0.0050 0.0038 53.6892 -49.9821 -0.0022 -7.8809 13.5574 -0.0158 -1.3983 4.7303 -0.0119 -0.0050 -1119.4132 -614.3073 -74.8638 -77.1917 -0.0913 -26.2042 0.0487 0.0242 0.0080 -314.7139 -355.6996 -159.8357 -0.0012 0.0072 -2.5337 0 -577.3000723 7.345E-9 5.055E-4 13.6763058,-1.4734243,-12.2028815,-7.1859691,-0.0037295,0.002791 C01 [X(C5H7N7)] 1.3721261 -2.316494 -0.0006258 @ 0.000496760 0.001697838 -0.000001258 -0.000150115 0.000401633 -0.000002339 0.000130840 -0.000104744 0.000000547 -0.000551696 0.000936007 -0.000001033 0.000034243 -0.000586116 -0.000003299 0.000037060 -0.000304451 -0.000005054 -0.000256436 0.000237556 0.000001015 -0.000694237 0.000279114 -0.000000143 0.000211534 -0.000322329 0.000000789 0.001485095 0.000409853 0.000003879 -0.000888766 -0.001885655 0.000002742 0.000657013 -0.001213739 -0.000001425 -0.000164377 -0.000100940 0.000001140 -0.000062975 0.000043136 0.000000618 -0.000098623 0.000129589 0.000000905 -0.000025071 0.000187794 0.000000344 -0.000050588 0.000156797 0.000003028 -0.000087586 -0.000045850 0.000000179 -0.000022076 0.000084506 -0.000000635 158.10039999999998 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2131 CBGUSER 000087802 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H7N7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 158.10039999999998 0 1 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9221.inp" -scrdir="/scratch/" chk=000087802-Freq.chk nprocshared=8 mem=31GB #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 000087802 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 14 14 14 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 2 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001886 0.000506 0.008105 0.001981 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.225221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 677.4770555078 134 316 134 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 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 0 158.10039999999998 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.299997 0.000000 3.581166 2.469855 0.000000 3.787872 4.156162 2.469474 0.000000 3.233296 4.818050 4.249750 2.342136 0.000000 2.440539 2.406466 4.799837 5.924111 5.673591 0.000000 5.456957 4.802496 2.342418 2.339396 4.680611 7.070378 0.000000 1.419682 2.335681 2.463255 2.393930 2.482392 3.581364 4.079771 0.000000 2.267498 1.407467 1.362628 2.761308 3.758880 3.522911 3.548463 1.435255 0.000000 2.629195 3.652776 2.864610 1.367262 1.387464 4.962174 3.591105 1.414216 2.450863 0.000000 1.403538 1.348321 3.509350 4.557436 4.526507 1.377826 5.728217 2.256169 2.184589 3.663682 0.000000 4.077950 3.638333 1.371681 1.380374 3.605448 5.790562 1.381458 2.698800 2.286259 2.356740 4.426493 0.000000 1.017140 3.270259 4.539011 4.368828 3.230429 2.773760 6.265343 2.191755 3.260772 3.062466 2.168728 4.886480 0.000000 4.238379 5.684406 4.762841 2.483245 1.017571 6.678464 4.695411 3.368015 4.512631 2.062261 5.501093 3.859183 4.240818 0.000000 3.048123 5.007072 4.910883 3.286660 1.014510 5.411514 5.620033 2.762827 4.175446 2.117794 4.439764 4.461613 2.731829 1.758250 0.000000 2.709411 3.328824 5.619538 6.443653 5.824313 1.014481 7.818500 4.050428 4.288490 5.337995 2.110218 6.491151 2.657391 6.841879 5.389214 0.000000 3.331613 2.601692 5.070184 6.539291 6.545829 1.015847 7.403980 4.300524 3.930727 5.711834 2.050346 6.211542 3.771373 7.534385 6.357672 1.757141 0.000000 5.966567 4.921421 2.503576 3.262765 5.596126 7.292637 1.015515 4.668316 3.850511 4.415312 6.012919 2.069057 6.853089 5.679488 6.499530 8.123114 7.491736 0.000000 6.060688 5.682254 3.267029 2.505568 4.722279 7.867499 1.014885 4.645471 4.359051 3.868164 6.501792 2.077032 6.776044 4.516651 5.718395 8.554711 8.272636 1.776363 0.000000 C5H7N7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.10039999999998 AuxInfo=1/0/N:8,10,9,11,12,5,6,7,1,4,2,3/CRV:1.3,2.3,3.3,4.3,5.3,10.2,11.2,12.2/rA:19NN2N2N2NNNC3C3C3C3C3HHHHHHH/rB:;;;;;;s1;s2s3s8;s4s5s8;s1s2s6;s3s4s7;s1;s5;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;;;;;; 1.7811253 0.7153567 0.5103742 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3741 NPrTT= 19579 LenC2= 3516 LenP2D= 12534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 1.33D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 131 131 131 131 131 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -577.085185059168 -577.070918107644 0.014266951523 -577.239101234141 -0.168183126496 -577.253932223920 -0.014830989779 -577.297869240517 -0.043937016597 -577.299614761547 -0.001745521030 -577.300099673991 -0.000484912444 -577.300121226178 -0.000021552187 -577.300127133865 -0.000005907687 -577.300071880196 0.000055253669 -577.300071955803 -0.000000075607 -577.300071987912 -0.000000032109 -577.300072029002 -0.000000041091 -577.300072033365 -0.000000004362 -577.300072033487 -0.000000000122 -577.300072033518 -0.000000000031 -577.300072033516 0.000000000003 -577.300072034 17 5.747738165606e+02 -2.702880772747e+03 8.733298286451e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42215207. IVT= 74552 IEndB= 74552 NGot= 4160749568 MDV= 4119764482 LenX= 4119764482 LenY= 4119746085 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749240 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42146454. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 6.52D-15 1.67D-09 XBig12= 3.74D+02 1.15D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 6.52D-15 1.67D-09 XBig12= 1.18D+02 2.02D+00. 57 vectors produced by pass 2 Test12= 6.52D-15 1.67D-09 XBig12= 7.92D-01 1.00D-01. 57 vectors produced by pass 3 Test12= 6.52D-15 1.67D-09 XBig12= 4.36D-04 2.68D-03. 47 vectors produced by pass 4 Test12= 6.52D-15 1.67D-09 XBig12= 7.53D-08 2.63D-05. 9 vectors produced by pass 5 Test12= 6.52D-15 1.67D-09 XBig12= 8.25D-12 4.11D-07. 2 vectors produced by pass 6 Test12= 6.52D-15 1.67D-09 XBig12= 1.82D-15 5.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 286 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 164.190 2.619 116.605 0.004 -0.001 43.113 312.928 2.662 257.236 0.007 -0.006 62.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT413.800S 2017-06-16T11:54:48.000+02:00 -14.05417 -14.02866 -14.01342 -13.98835 -13.97264 -13.97237 -13.96391 -10.00738 -9.98179 -9.97920 -9.94579 -9.93028 -0.94386 -0.89606 -0.85040 -0.84216 -0.80995 -0.78561 -0.76826 -0.67487 -0.59152 -0.57973 -0.56406 -0.53416 -0.51325 -0.48577 -0.47641 -0.45285 -0.44509 -0.40667 -0.40529 -0.40372 -0.38401 -0.36054 -0.31412 -0.28231 -0.25776 -0.24079 -0.21353 -0.20257 -0.19005 -0.18040 -0.15824 -0.02989 0.00398 0.01567 0.03417 0.04786 0.08318 0.08938 0.09668 0.11545 0.12635 0.13613 0.14720 0.16142 0.18610 0.19862 0.21645 0.22870 0.25090 0.25848 0.26242 0.27387 0.28927 0.30343 0.30716 0.32184 0.34733 0.34895 0.35988 0.38024 0.39004 0.39853 0.40881 0.41545 0.43030 0.43966 0.43968 0.44779 0.47702 0.49193 0.49951 0.51585 0.52289 0.55151 0.57433 0.57844 0.59272 0.61732 0.64091 0.65557 0.66681 0.68735 0.69295 0.74515 0.74951 0.76975 0.79871 0.80721 0.81252 0.84457 0.86308 0.89371 0.91552 0.92972 0.95059 0.96004 0.99302 1.02528 1.04243 1.07802 1.10828 1.16730 1.21987 1.31248 1.34656 1.39815 1.41223 1.45664 1.51000 1.55620 22.34309 22.44174 22.49963 22.59251 22.69786 31.44295 31.46656 31.48276 31.48848 31.54890 31.57094 31.59709 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 N N N N N N N C C C C C H H H H H H H -0.466119 -0.075545 -0.034246 -0.122861 -0.646424 -0.609863 -0.598103 0.126168 -0.037730 0.178478 0.115654 -0.043234 0.288166 0.328772 0.295977 0.311168 0.347589 0.324942 0.317213 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 N N N N N C C C C C -0.177953 -0.075545 -0.034246 -0.122861 -0.021675 0.048893 0.044051 0.126168 -0.037730 0.178478 0.115654 -0.043234 0.00000 1.36878525e+00 2.31846839e+00 6.27295065e-04 1.64189854e+02 2.61935232e+00 1.16605425e+02 3.69172371e-03 -1.35450732e-03 4.31126394e+01 -0.0011 -0.0005 -0.0002 8.3149 9.9976 10.9127 73.1901 114.9244 142.5223 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 73.1858 114.9239 142.5116 201.1630 220.4889 223.4080 285.6202 298.6803 360.3615 387.0423 387.3794 431.8097 450.5609 458.4331 480.8764 513.0025 547.0499 576.0525 607.6221 637.3261 693.5862 709.7263 736.8754 775.2223 815.4114 909.7222 961.4717 1016.8913 1028.7907 1116.0788 1149.9936 1212.1735 1285.3567 1349.7984 1363.0488 1391.5133 1420.1588 1475.3804 1538.2752 1575.3299 1595.3867 1603.8020 1629.1831 1655.2284 3555.4712 3570.1938 3575.8540 3597.6266 3712.8975 3723.5120 3732.3340 1.8326 1.8735 3.0513 1.3497 6.9848 3.5844 5.3010 2.8489 5.9869 2.9944 1.2010 1.1673 1.1687 7.2658 1.1677 1.0470 5.1428 5.0345 4.6012 8.8285 8.8783 11.3891 6.7229 12.2109 7.1170 2.5826 3.0881 2.3312 2.8723 2.1087 3.9647 2.3039 4.4992 4.4960 3.8910 5.1764 5.3767 3.1579 6.1237 1.8953 1.4318 1.4741 2.2466 3.9897 1.0453 1.0437 1.0454 1.0806 1.1039 1.1050 1.1060 0.0058 0.0146 0.0365 0.0322 0.2001 0.1054 0.2548 0.1497 0.4581 0.2643 0.1062 0.1282 0.1398 0.8997 0.1591 0.1624 0.9068 0.9843 1.0009 2.1128 2.5164 3.3800 2.1508 4.3237 2.7881 1.2593 1.6819 1.4203 1.7912 1.5476 3.0892 1.9945 4.3796 4.8263 4.2593 5.9054 6.3891 4.0500 8.5375 2.7712 2.1471 2.2340 3.5133 6.4402 7.7854 7.8378 7.8758 8.2406 8.9661 9.0268 9.0776 29.0653 56.9850 19.8632 62.4140 8.7849 4.7297 11.1959 10.4518 0.5817 0.8496 225.7237 621.1450 38.5625 1.1211 77.9394 0.5022 0.1700 3.4036 0.3917 9.2644 1.3282 1.3521 6.5437 20.9793 1.8477 7.2694 5.1542 0.7569 7.2269 2.1532 39.9612 1.9191 47.0774 64.4415 222.3916 74.5394 12.5977 65.5801 677.9817 109.3540 490.3705 46.9202 783.3900 98.5891 69.6241 113.6456 108.8666 19.6308 24.2170 44.3533 42.3544 7 7 7 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.06 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.11 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.55 0.00 0.00 -0.11 0.00 0.00 -0.56 0.00 0.00 -0.50 0.00 0.00 0.13 0.00 0.00 0.10 0.00 0.00 0.16 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.09 0.00 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.28 0.00 0.00 -0.13 0.00 0.00 -0.03 0.00 0.00 -0.87 0.00 0.00 -0.12 0.00 0.00 -0.14 0.00 0.00 -0.21 0.00 0.00 0.23 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 -0.05 0.00 0.00 -0.15 0.00 0.00 -0.19 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.31 0.00 0.00 -0.20 0.00 0.00 0.74 0.00 0.00 -0.36 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 0.03 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.09 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.92 0.00 0.00 0.30 0.00 0.00 0.01 0.00 0.00 -0.13 0.00 0.00 -0.09 0.00 0.00 -0.08 0.00 0.00 -0.09 0.00 0.00 -0.12 0.00 0.00 0.47 0.00 0.00 -0.36 0.00 0.00 0.12 0.00 0.00 -0.17 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 -0.06 0.00 0.00 0.11 0.00 0.00 -0.20 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