Gaussian 09 GINC-KIMIK2035 CBGUSER 000291867 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.0972 0 1 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3773.inp" -scrdir="/scratch/" chk=000291867.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000291867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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 1 1 2 3 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 6 12 4 4 7 13 8 9 8 10 14 11 13 11 15 16 17 18 19 1.3612 1.4504 1.2181 1.2178 1.4955 1.1572 1.422 1.409 1.3837 1.4086 1.0978 1.4171 1.4262 1.3859 1.0951 1.0947 1.0942 1.0942 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 2 2 3 1 1 8 4 4 8 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 17 17 18 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 3 7 7 8 9 9 8 10 10 7 14 14 11 13 13 11 15 15 10 16 16 17 18 19 18 19 19 120.6298 125.4023 117.2113 117.3863 110.4059 129.275 120.3191 119.1015 118.8245 122.074 118.7495 119.3585 121.892 118.8537 124.2511 116.8953 118.7735 119.8486 121.3779 121.2303 118.8671 119.9026 110.5324 110.533 101.0417 112.6818 110.7365 110.732 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 13 9 9 12 12 -1 -2 182.2611 estimate D2E/DX2|estimate D2E/DX2 179.9997 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 12 12 6 6 6 2 2 3 3 1 1 9 9 1 1 8 8 4 4 10 10 4 4 8 8 6 6 13 13 7 7 15 15 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 8 9 17 18 19 8 10 8 10 7 14 7 14 11 13 11 13 6 14 6 14 11 15 11 15 10 16 10 16 9 16 9 16 -179.9926 0.0093 62.7242 -62.7251 -179.998 179.9991 -0.0001 -0.0008 180.0 -179.9951 0.0049 0.0033 -179.9968 179.9968 -0.0045 -0.0012 179.9975 179.9987 -0.0013 -0.0021 179.9979 179.9982 -0.0024 -0.001 179.9984 -0.002 179.9971 179.9992 -0.0017 0.0031 -179.996 -179.9963 0.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 92 114 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= 3789 LenP2D= 13455. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.61D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00428 0.01025 0.01627 0.01742 0.01883 0.01915 0.01951 0.02031 0.02058 0.02065 0.02142 0.02186 0.02205 0.08655 0.09216 0.10022 0.10710 0.15294 0.15944 0.16000 0.16004 0.16022 0.16935 0.20468 0.22120 0.23446 0.24471 0.25000 0.25006 0.25145 0.26427 0.27229 0.33626 0.33963 0.34217 0.34271 0.34335 0.34371 0.37985 0.38820 0.40409 0.41557 0.43008 0.44082 0.46575 0.48002 0.51221 0.63562 0.67424 0.96238 1.22307 RFO step: Lambda=-1.58288427D-06. 1 2 0.00062854 0.00000045 0.00000036 0.00000009 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 2.61776 2.78911 2.43757 2.43603 2.81854 2.26194 2.68236 2.71196 2.64477 2.67305 2.06410 2.70429 2.71675 2.64463 2.06270 2.06758 2.08435 2.08443 2.07712 2.13789 2.17161 2.05154 2.06003 1.97032 2.23454 2.07832 2.06630 2.07322 2.14367 2.08798 2.08544 2.10976 2.07805 2.17565 2.02949 2.05081 2.09749 2.13488 2.12754 2.05953 2.09612 1.94015 1.93972 1.81649 1.92377 1.92057 1.92065 3.22153 3.14122 3.13932 -0.00157 1.07636 -1.07333 -3.14002 -3.14058 0.00056 0.00100 -3.14104 -3.14069 0.00024 0.00027 3.14121 3.14049 -0.00153 -0.00036 3.14080 3.14119 0.00027 0.00007 -3.14086 -3.14142 0.00046 -0.00030 3.14158 0.00013 3.14150 -3.14107 0.00030 0.00020 -3.14117 3.14149 0.00013 -0.00021 -0.00009 -0.00016 -0.00022 -0.00033 -0.00033 -0.00011 -0.00011 0.00023 0.00037 0.00002 0.00008 0.00006 -0.00013 0.00002 0.00001 0.00005 0.00005 0.00000 -0.00023 -0.00006 0.00001 0.00005 0.00002 -0.00010 0.00008 0.00014 0.00018 -0.00032 0.00010 -0.00006 -0.00004 0.00001 -0.00012 0.00011 0.00016 -0.00005 -0.00011 -0.00004 0.00007 -0.00004 0.00002 0.00002 -0.00012 0.00006 0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00005 -0.00004 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 -0.00006 0.00006 -0.00029 -0.00031 -0.00015 -0.00025 0.00022 -0.00026 0.00007 0.00004 -0.00002 0.00002 -0.00004 -0.00003 0.00002 -0.00001 -0.00006 -0.00006 0.00002 -0.00013 0.00018 -0.00004 -0.00014 0.00028 -0.00029 0.00001 0.00018 0.00009 -0.00027 0.00011 -0.00004 -0.00007 -0.00003 -0.00020 0.00024 0.00016 -0.00009 -0.00007 0.00002 0.00006 -0.00008 -0.00004 -0.00004 0.00034 0.00001 -0.00013 -0.00013 0.00079 -0.00003 -0.00002 -0.00001 0.00002 0.00006 0.00004 0.00012 0.00012 -0.00015 -0.00015 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00031 -0.00024 0.00010 0.00002 -0.00133 -0.00018 -0.00042 0.00001 0.00053 0.00084 0.00008 0.00013 0.00018 -0.00029 0.00006 0.00002 0.00015 0.00015 -0.00003 -0.00032 -0.00044 0.00010 0.00034 -0.00038 0.00021 0.00017 0.00050 0.00069 -0.00119 0.00056 -0.00027 -0.00029 -0.00011 0.00000 0.00011 0.00074 -0.00020 -0.00054 -0.00017 0.00042 -0.00025 0.00024 0.00024 -0.00106 0.00062 -0.00006 -0.00007 -0.00091 0.00177 -0.00039 -0.00048 0.00096 -0.00018 0.00039 0.00007 0.00002 -0.00006 -0.00011 -0.00004 -0.00009 0.00004 0.00000 0.00006 -0.00008 -0.00004 -0.00018 -0.00007 -0.00002 -0.00002 0.00002 0.00004 0.00005 -0.00001 0.00001 0.00002 -0.00002 0.00014 0.00011 0.00001 0.00004 0.00000 0.00003 -0.00037 -0.00018 -0.00019 -0.00029 -0.00148 -0.00044 -0.00020 -0.00024 0.00060 0.00088 0.00005 0.00014 0.00014 -0.00032 0.00008 0.00002 0.00009 0.00009 0.00000 -0.00045 -0.00026 0.00006 0.00020 -0.00010 -0.00008 0.00018 0.00068 0.00078 -0.00146 0.00067 -0.00031 -0.00035 -0.00014 -0.00020 0.00035 0.00090 -0.00029 -0.00061 -0.00015 0.00048 -0.00033 0.00020 0.00020 -0.00072 0.00063 -0.00020 -0.00020 -0.00012 0.00174 -0.00040 -0.00049 0.00097 -0.00013 0.00043 0.00019 0.00015 -0.00021 -0.00025 -0.00004 -0.00007 0.00004 0.00000 0.00005 -0.00007 -0.00004 -0.00016 -0.00006 -0.00002 -0.00002 0.00002 0.00004 0.00004 -0.00001 0.00000 0.00002 -0.00001 0.00013 0.00010 0.00001 0.00003 0.00000 0.00003 2.61739 2.78892 2.43738 2.43574 2.81706 2.26150 2.68216 2.71172 2.64536 2.67393 2.06416 2.70443 2.71689 2.64431 2.06277 2.06759 2.08444 2.08452 2.07712 2.13744 2.17135 2.05160 2.06024 1.97022 2.23446 2.07851 2.06697 2.07400 2.14221 2.08865 2.08512 2.10941 2.07790 2.17544 2.02984 2.05171 2.09720 2.13428 2.12739 2.06001 2.09579 1.94036 1.93992 1.81577 1.92440 1.92037 1.92045 3.22141 3.14297 3.13892 -0.00206 1.07733 -1.07346 -3.13959 -3.14039 0.00071 0.00078 -3.14130 -3.14073 0.00017 0.00031 3.14121 3.14054 -0.00159 -0.00040 3.14064 3.14113 0.00024 0.00005 -3.14084 -3.14139 0.00050 -0.00031 3.14158 0.00015 3.14149 -3.14095 0.00040 0.00020 -3.14114 3.14149 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000366 0.000107 0.002256 0.000628 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.472018e-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 4 5 6 6 7 7 8 9 9 10 10 11 12 12 12 6 12 4 4 7 13 8 9 8 10 14 11 13 11 15 16 17 18 19 1.3853 1.4759 1.2899 1.2891 1.4915 1.197 1.4194 1.4351 1.3995 1.4145 1.0923 1.431 1.4376 1.3995 1.0915 1.0941 1.103 1.103 1.0992 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 2 2 3 1 1 8 4 4 8 6 6 7 6 6 11 7 7 11 9 9 10 1 1 1 17 17 18 1 4 4 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 12 3 7 7 8 9 9 8 10 10 7 14 14 11 13 13 11 15 15 10 16 16 17 18 19 18 19 19 122.4924 124.4242 117.5446 118.0313 112.8911 128.0297 119.0791 118.3901 118.7866 122.8233 119.6326 119.4867 120.8806 119.0632 124.6553 116.2814 117.5029 120.1774 122.3197 121.8989 118.0024 120.0987 111.1626 111.1377 104.077 110.224 110.0406 110.0453 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A29 5 13 9 12 -1 184.5801 -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 12 12 6 6 6 2 2 3 3 1 1 9 9 1 1 8 8 4 4 10 10 4 4 8 8 6 6 13 13 7 7 15 1 1 1 1 1 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 6 6 12 12 12 7 7 7 7 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 8 9 17 18 19 8 10 8 10 7 14 7 14 11 13 11 13 6 14 6 14 11 15 11 15 10 16 10 16 9 16 9 179.8698 -0.0901 61.671 -61.4975 -179.9099 -179.9422 0.0321 0.0571 -179.9685 -179.9484 0.014 0.0155 179.9778 179.9369 -0.0874 -0.0209 179.9549 179.9771 0.0152 0.0038 -179.958 -179.9903 0.0263 -0.0171 179.9994 0.0075 179.9947 -179.9702 0.017 0.0112 -179.9758 179.9943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 0 172.0972 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 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0.14182 0.56557 -0.07737 -0.16342 0.29844 -0.71042 1.51703 -0.01017 -0.14757 -1.60186 0.79512 -0.97713 1.37846 0.54396 -0.12707 -0.56213 0.33831 -0.20918 -0.09492 -0.00965 -0.08226 -0.04451 -0.11386 0.00871 0.03953 -0.04210 -0.03456 0.02901 -0.01077 0.05051 0.00365 0.01456 0.00617 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 O 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 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 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 O 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 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 1.13228 0.85937 0.94532 0.88766 1.05721 1.10473 1.29224 0.20510 0.29780 0.45786 1.13260 0.85892 0.98348 0.90642 1.25305 1.04835 1.04674 0.35578 0.23615 0.35119 1.13260 0.85892 0.98351 0.90635 1.30951 0.99393 1.04488 0.38972 0.20328 0.34887 1.15950 0.83052 0.90183 0.55956 1.03043 0.96756 0.98363 0.19482 0.04503 0.28902 1.16034 0.82965 0.94428 0.75772 1.07738 0.82559 0.84132 0.15138 0.18885 0.21094 1.17441 0.81384 0.77622 0.31999 0.91696 0.82602 0.80699 -0.04721 -0.02079 0.18682 1.17440 0.81392 0.77250 0.34954 0.78561 0.96495 0.82794 -0.03567 -0.27155 0.21876 1.17431 0.81399 0.75080 0.58742 0.90518 0.96370 0.77046 0.16465 0.15981 0.20773 1.17420 0.81403 0.74880 0.38142 0.87805 0.92620 0.86442 -0.03900 -0.25746 0.23182 1.17431 0.81406 0.74967 0.56689 0.93374 0.93463 0.77333 0.11183 0.12598 0.21526 1.17438 0.81398 0.75547 0.56684 0.92512 0.93507 0.75463 0.06294 0.10825 0.22142 1.17432 0.81426 0.75287 0.69416 0.68437 0.98738 0.98002 0.04534 0.21268 0.18639 1.17450 0.81357 0.78274 0.28278 0.95793 0.81145 0.81188 0.15134 0.26570 0.20767 0.49857 0.18918 0.50473 0.20359 0.51132 0.22016 0.51465 0.23724 0.51465 0.23723 0.51217 0.23997 -2.3188 0.7473 0.3023 2.4550 -99.4353 -68.8312 -73.8555 -9.0686 3.7129 1.2334 -18.7279 11.8761 6.8518 -9.0686 3.7129 1.2334 -38.5368 -22.1160 -30.7984 -24.2143 31.8842 -11.4981 -2.7836 -2.9372 -6.1987 -5.6503 -3078.9477 -726.3396 -131.2533 -20.8017 261.0197 64.0584 -2.2908 158.6701 -0.1389 -550.1434 -428.3898 -160.7255 22.1039 52.9861 27.2836 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.964586 0.000000 4.900645 2.281588 0.000000 4.817120 1.289908 1.289092 0.000000 3.995134 7.563654 7.653211 6.921925 0.000000 1.385261 4.816400 4.183718 3.792213 3.675474 0.000000 3.638317 2.380721 2.386106 1.491507 5.431874 2.436807 0.000000 2.337406 3.636179 2.764345 2.483621 4.991071 1.419442 1.399550 0.000000 2.535345 5.034196 5.031419 4.300645 2.632521 1.435108 2.809171 2.460576 0.000000 4.245421 2.770834 3.656890 2.501473 4.841873 2.868467 1.414518 2.470987 2.474470 0.000000 3.793079 4.168799 4.791366 3.770656 3.473719 2.470367 2.405769 2.820167 1.431049 1.399478 0.000000 1.475932 7.306444 6.370568 6.216752 3.391546 2.508772 4.935242 3.737613 3.064379 5.277929 4.488507 0.000000 3.107369 6.418460 6.456864 5.734748 1.196968 2.544157 4.243464 3.811773 1.437640 3.743831 2.436514 2.919333 0.000000 2.517043 3.975042 2.434336 2.695501 5.851293 2.175819 2.172790 1.092277 3.450913 3.457798 3.912398 3.992304 4.710433 0.000000 5.334585 2.435521 3.985521 2.705980 5.637986 3.959633 2.178203 3.449860 3.474456 1.091532 2.187098 6.359376 4.623353 4.345135 0.000000 4.692285 4.842169 5.770420 4.662874 3.347182 3.451066 3.407738 3.914087 2.171459 2.165960 1.094114 5.161752 2.601435 5.006355 2.531862 0.000000 2.137846 7.571730 6.810450 6.552832 2.977037 2.852709 5.215465 4.143050 3.086960 5.388686 4.471724 1.102990 2.679890 4.520546 6.435236 5.018438 0.000000 2.137569 7.567797 6.807564 6.549459 2.979854 2.851225 5.212461 4.140746 3.085452 5.385531 4.469211 1.103031 2.680654 4.518351 6.431837 5.016188 1.809536 0.000000 2.043454 8.004260 6.801596 6.837243 4.397670 3.343737 5.680809 4.370342 4.111711 6.197419 5.518685 1.099165 4.012350 4.367732 7.288050 6.239578 1.804348 1.804434 0.000000 1.7026963 0.4716863 0.3702571 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 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 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= 3770 LenP2D= 13372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.88D-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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -642.407781578846 -642.507327181587 -0.099545602740 -642.644246601133 -0.136919419546 -642.260807194916 0.383439406217 -642.652794812046 -0.391987617130 -642.692525676009 -0.039730863963 -642.693322683287 -0.000797007278 -642.693597376518 -0.000274693231 -642.693642312864 -0.000044936347 -642.693646084585 -0.000003771720 -642.693653155163 -0.000007070578 -642.693650284998 0.000002870165 -642.693653521549 -0.000003236552 -642.693653554610 -0.000000033061 -642.693653613415 -0.000000058805 -642.693653636689 -0.000000023274 -642.693653637014 -0.000000000326 -642.693653637051 -0.000000000037 -642.693653637052 -0.000000000001 -642.693653637 19 6.407190242498e+02 -2.960503047605e+03 9.477561490753e+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= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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. -9.12303323e-01 2.94029434e-01 1.18917553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.000637513 0.007350109 -0.000212172 0.048906634 -0.083354969 -0.003839148 0.035182722 0.089633014 -0.008364232 -0.072471283 -0.004930852 0.010495298 -0.084193054 -0.018433043 0.012673409 0.022553775 0.007988728 -0.003456443 -0.002869127 -0.004897982 0.000613791 -0.000956275 0.004385500 -0.000023956 -0.006001695 -0.005088749 0.001029468 0.011840166 -0.011029739 -0.001295297 -0.002343462 -0.008765649 0.000649728 -0.001147083 0.016682464 -0.000456416 0.073856062 0.015752048 -0.011098806 -0.001745997 -0.003600159 0.000369497 -0.000526523 0.001959748 0.000011990 -0.000470421 0.000915552 0.000034924 -0.005143355 -0.001715658 0.003451310 -0.005874412 -0.001932176 -0.001756665 -0.007959158 -0.000918186 0.001173721 0.089633014 0.026173585 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -642.712351787771 -642.712421682501 -0.000069894730 -642.712404269283 0.000017413217 -642.712422831251 -0.000018561967 -642.712427162694 -0.000004331443 -642.712406759556 0.000020403138 -642.712405164683 0.000001594873 -642.712406986197 -0.000001821514 -642.712406880577 0.000000105620 -642.712407028369 -0.000000147792 -642.712407045868 -0.000000017499 -642.712407046519 -0.000000000651 -642.712407046550 -0.000000000031 -642.712407046562 -0.000000000013 -642.712407047 14 6.398046579134e+02 -2.935949220650e+03 9.361398341930e+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= 939524096 MDV= 887896532 LenX= 887896532 LenY= 887875927 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 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 -18.836062 -18.816981 -18.816851 -14.227331 -14.043164 -10.026986 -10.000130 -9.990572 -9.978274 -9.976786 -9.963655 -9.956703 -9.953814 -1.126531 -1.013124 -0.971685 -0.866692 -0.840131 -0.772981 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1.535627 1.709038 1.756806 22.211334 22.475227 22.488713 22.534378 22.559190 22.640921 22.663402 22.723646 31.323731 31.472330 41.432663 41.508398 41.544036 29.116121 29.116654 29.116755 22.046822 22.047775 15.956464 15.954621 15.955023 15.947486 15.958004 15.954670 15.952692 15.953897 2.501567 2.549596 2.820725 2.161544 1.670366 1.843116 1.706001 1.846925 1.775606 1.536884 2.107910 1.454454 2.406459 1.521907 1.703319 1.649441 2.397406 1.221370 1.245212 1.472647 1.564436 1.070337 1.434630 1.373900 1.816582 1.973083 1.455638 1.908929 2.405305 1.439924 2.393040 2.592327 1.804758 2.384488 1.913725 1.675846 1.847672 1.899365 2.342544 2.491722 1.321980 2.210561 1.877271 1.579231 1.761870 1.830915 2.016264 1.932726 1.308259 1.927682 1.551268 2.198413 1.060182 2.009567 2.133481 1.278754 1.574187 1.822828 1.402923 1.397158 1.384292 1.867454 1.373837 1.892997 1.723363 1.470090 1.937167 1.705967 1.760855 2.142569 2.160413 2.240822 1.505961 2.109963 2.070430 1.866287 1.661761 2.123909 1.922788 2.716590 2.264696 3.298424 2.021840 2.482529 2.220510 2.478498 2.644701 2.153340 2.066158 2.210194 2.293125 2.689365 2.722198 2.747313 3.490335 2.884721 2.437332 2.723782 2.841950 2.953378 2.916286 3.014756 3.224335 2.498453 2.739978 2.779799 2.977862 2.731508 2.798960 2.840004 3.928752 3.534385 3.308372 4.851846 5.364156 5.391441 57.412913 57.400074 57.402562 57.405048 57.407551 57.396483 57.398166 57.382189 80.067011 80.058598 105.851599 105.842011 105.838305 6.398046579134D+02 PT886.500S 2018-04-10T16:47:40.000+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 O N N C C C C C C C C H H H H H H -0.239588 -0.172691 -0.171578 0.038108 0.012542 0.246752 0.399587 -0.498046 0.277522 -0.399703 -0.318096 -0.531798 -0.259549 0.312243 0.291682 0.268518 0.248113 0.248119 0.247863 0.00000 -10.02699 -10.00013 -9.99057 -9.97827 -9.97679 -9.96366 -9.95670 -9.95381 -1.12653 -1.01312 -0.97168 -0.86669 -0.84013 -0.77298 -0.73962 -0.69129 -0.66878 -0.60117 -0.57728 -0.54381 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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|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 -18.83606 -18.81698 -18.81685 -14.22733 -14.04316 -10.02699 -10.00013 -9.99057 -9.97827 -9.97679 -9.96366 -9.95670 -9.95381 -1.12653 -1.01312 -0.97168 -0.86669 -0.84013 -0.77298 -0.73962 -0.69129 -0.66878 -0.60117 -0.57728 -0.54381 -0.50544 -0.49134 -0.48494 -0.48117 -0.45082 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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 O 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 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 0.85938 0.94522 0.89704 1.04497 1.09803 1.29072 0.21837 0.30651 0.46292 1.13277 0.85881 0.99292 0.93065 1.23428 1.00922 1.03937 0.37501 0.25408 0.36767 1.13277 0.85881 0.99302 0.93052 1.29839 0.94753 1.03736 0.40966 0.21982 0.36523 1.15967 0.83046 0.89578 0.64471 1.00298 0.94246 0.96162 0.18173 0.04569 0.30836 1.16045 0.82960 0.95234 0.77928 1.04703 0.81940 0.83374 0.15999 0.20335 0.22454 1.17446 0.81388 0.77450 0.34438 0.91035 0.81189 0.80234 -0.05772 -0.01767 0.18785 1.17443 0.81396 0.77241 0.35593 0.77548 0.96105 0.82760 -0.06666 -0.25570 0.21679 1.17431 0.81401 0.75136 0.58525 0.90436 0.96093 0.77086 0.15949 0.15612 0.21028 1.17426 0.81406 0.74880 0.40779 0.86917 0.91730 0.85287 -0.05064 -0.25413 0.23596 1.17434 0.81407 0.75150 0.57071 0.92890 0.93303 0.76780 0.11440 0.12171 0.21414 1.17441 0.81399 0.75623 0.57547 0.91952 0.93111 0.75000 0.06746 0.10539 0.22335 1.17436 0.81429 0.75125 0.69750 0.67318 0.98439 0.97539 0.04922 0.21051 0.19039 1.17457 0.81364 0.78569 0.32036 0.94216 0.79743 0.79751 0.13742 0.26856 0.21389 0.50009 0.18551 0.50487 0.19890 0.51116 0.21930 0.51074 0.24066 0.51073 0.24084 0.51153 0.23789 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C C C H H H H H H -0.255481 -0.194778 -0.193115 0.026532 -0.009707 0.255736 0.424706 -0.486978 0.284574 -0.390601 -0.316953 -0.520487 -0.251230 0.314405 0.296231 0.269539 0.248599 0.248423 0.250582 0.00000 -1.08756387e+00 2.98316075e-01 1.41227385e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7643 0.7582 0.3590 2.8888 -100.2656 -68.7571 -74.4958 -9.8890 3.7307 1.3159 -19.0928 12.4158 6.6771 -9.8890 3.7307 1.3159 -52.8362 -20.4789 -30.7885 -25.7187 36.4122 -10.1126 -3.9104 -2.5574 -6.0843 -6.3851 -3163.1231 -756.0365 -134.0098 -28.9678 265.8850 61.3329 -1.3854 164.1539 -0.2772 -560.3334 -442.5722 -167.2756 24.3234 53.7434 29.0223 0 -642.712407 6.079E-9 1.909E-4 -14.1950489,9.2308202,4.9642287,-7.3522553,2.7736525,0.9783191 C01 [X(C8H6N2O3)] -1.0875639 0.2983161 0.1412274 @ 0.000057109 -0.000023362 0.000014184 -0.000057409 0.000149467 0.000005811 -0.000043686 -0.000222720 0.000017470 -0.000221137 0.000081116 0.000029030 0.000310204 0.000093590 -0.000063896 -0.000051534 0.000108386 -0.000012563 0.001026921 0.000154755 -0.000148315 -0.000421028 0.000003280 0.000061521 0.000052358 0.000114617 -0.000022947 -0.000512559 -0.000094349 0.000077589 0.000132345 -0.000129563 -0.000015788 0.000029268 -0.000188912 -0.000007684 -0.000379619 -0.000038735 0.000081273 -0.000002048 0.000024701 0.000000370 -0.000005945 -0.000033724 0.000002988 0.000046390 -0.000030847 -0.000006714 -0.000000041 0.000017989 0.000064263 -0.000017070 0.000010391 -0.000064944 0.000057482 0.000003921 -0.000011650 172.0972 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000291867 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.0972 0 1 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4309.inp" -scrdir="/scratch/" chk=000291867-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000291867 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 0 2 2 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| 0.000978 0.000184 0.005435 0.002055 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.864465e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.2923059218 142 336 142 46 46 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 0 172.0972 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.964586 0.000000 4.900646 2.281588 0.000000 4.817120 1.289908 1.289093 0.000000 3.995134 7.563654 7.653212 6.921925 0.000000 1.385260 4.816400 4.183718 3.792213 3.675475 0.000000 3.638317 2.380721 2.386106 1.491506 5.431875 2.436808 0.000000 2.337406 3.636178 2.764345 2.483620 4.991072 1.419442 1.399550 0.000000 2.535345 5.034195 5.031419 4.300644 2.632521 1.435108 2.809171 2.460576 0.000000 4.245422 2.770833 3.656890 2.501472 4.841873 2.868468 1.414519 2.470987 2.474470 0.000000 3.793079 4.168799 4.791366 3.770655 3.473719 2.470367 2.405769 2.820167 1.431048 1.399479 0.000000 1.475933 7.306444 6.370568 6.216752 3.391546 2.508772 4.935242 3.737614 3.064379 5.277929 4.488506 0.000000 3.107369 6.418460 6.456864 5.734748 1.196968 2.544158 4.243465 3.811774 1.437640 3.743832 2.436514 2.919332 0.000000 2.517043 3.975042 2.434337 2.695502 5.851293 2.175818 2.172790 1.092276 3.450912 3.457798 3.912398 3.992304 4.710433 0.000000 5.334585 2.435520 3.985521 2.705980 5.637986 3.959632 2.178203 3.449860 3.474455 1.091531 2.187098 6.359376 4.623353 4.345135 0.000000 4.692286 4.842168 5.770420 4.662874 3.347182 3.451066 3.407738 3.914088 2.171459 2.165960 1.094115 5.161753 2.601436 5.006355 2.531862 0.000000 2.137846 7.571730 6.810450 6.552832 2.977037 2.852709 5.215465 4.143050 3.086960 5.388686 4.471724 1.102990 2.679890 4.520546 6.435235 5.018438 0.000000 2.137569 7.567797 6.807564 6.549459 2.979854 2.851225 5.212462 4.140747 3.085453 5.385532 4.469211 1.103030 2.680655 4.518351 6.431837 5.016188 1.809535 0.000000 2.043454 8.004260 6.801596 6.837243 4.397671 3.343736 5.680809 4.370342 4.111711 6.197419 5.518685 1.099165 4.012351 4.367731 7.288050 6.239578 1.804349 1.804434 0.000000 C8H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.0972 AuxInfo=1/0/N:12,11,10,8,13,9,7,6,5,4,2,3,1/E:(11,12)/CRV:2.3,3.3,4.3,5.2,6.3,7.3,8.3,9.1,11.1,12.1/rA:19OO1O1NN1C3C3C3C3C3C3CC2HHHHHH/rB:;;s2s3;;s1;s4;s6s7;s6;s7;s9s10;s1;s5s9;s8;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;; 1.7026963 0.4716862 0.3702571 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= 3770 LenP2D= 13372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 4.88D-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= 138 138 138 138 138 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -642.410165081325 -642.509170127470 -0.099005046146 -642.652689522702 -0.143519395232 -642.156856698273 0.495832824429 -642.658089562461 -0.501232864188 -642.700687834965 -0.042598272504 -642.704399273426 -0.003711438460 -642.712305033345 -0.007905759919 -642.712451530452 -0.000146497107 -642.712466277988 -0.000014747536 -642.712467754846 -0.000001476858 -642.712386141886 0.000081612960 -642.712386139541 0.000000002345 -642.712386262064 -0.000000122523 -642.712386271212 -0.000000009148 -642.712386283128 -0.000000011915 -642.712386284952 -0.000000001824 -642.712386285141 -0.000000000189 -642.712386285199 -0.000000000057 -642.712386285212 -0.000000000013 -642.712386285 20 6.398047308855e+02 -2.935949366159e+03 9.361399430662e+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= 939524096 MDV= 887896300 LenX= 887896300 LenY= 887875695 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53014670. 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= 7.36D-15 1.67D-09 XBig12= 5.41D+02 1.48D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 7.36D-15 1.67D-09 XBig12= 5.36D+02 5.91D+00. 57 vectors produced by pass 2 Test12= 7.36D-15 1.67D-09 XBig12= 1.37D+00 1.79D-01. 57 vectors produced by pass 3 Test12= 7.36D-15 1.67D-09 XBig12= 1.20D-03 4.29D-03. 50 vectors produced by pass 4 Test12= 7.36D-15 1.67D-09 XBig12= 2.85D-07 8.58D-05. 16 vectors produced by pass 5 Test12= 7.36D-15 1.67D-09 XBig12= 4.31D-11 1.03D-06. 2 vectors produced by pass 6 Test12= 7.36D-15 1.67D-09 XBig12= 5.72D-15 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 296 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 181.122 -4.994 122.894 -0.021 -0.031 46.775 377.367 -16.390 329.851 -0.101 -0.201 68.961 (Enter /mnt/data/applications/G09/g09/l716.exe) PT650.800S 2018-04-10T16:50:30.000+02:00 -18.83605 -18.81698 -18.81685 -14.22733 -14.04317 -10.02697 -10.00013 -9.99057 -9.97827 -9.97679 -9.96366 -9.95670 -9.95381 -1.12653 -1.01312 -0.97168 -0.86669 -0.84012 -0.77298 -0.73962 -0.69129 -0.66878 -0.60117 -0.57728 -0.54381 -0.50544 -0.49134 -0.48493 -0.48117 -0.45082 -0.44669 -0.43169 -0.41658 -0.40182 -0.39337 -0.37553 -0.34865 -0.33888 -0.32849 -0.32531 -0.30701 -0.28469 -0.27503 -0.27215 -0.25417 -0.23988 -0.15773 -0.09262 -0.07914 -0.04814 0.00325 0.01162 0.04017 0.06083 0.07510 0.07626 0.10617 0.12277 0.13249 0.13593 0.14798 0.15227 0.16350 0.17903 0.19105 0.19745 0.20855 0.22675 0.24025 0.24448 0.27362 0.27771 0.27890 0.28893 0.29796 0.30807 0.32092 0.34138 0.35467 0.35752 0.36286 0.36295 0.36909 0.38198 0.39173 0.40593 0.41348 0.45876 0.47474 0.48500 0.49307 0.51226 0.51815 0.54588 0.56503 0.58776 0.59597 0.60081 0.65613 0.66074 0.66900 0.68885 0.70348 0.72257 0.77211 0.78417 0.80733 0.82856 0.84001 0.85736 0.86107 0.90578 0.95910 0.99215 1.00743 1.03326 1.03635 1.04849 1.07216 1.11493 1.17384 1.18704 1.30156 1.32914 1.37491 1.41232 1.53562 1.70905 1.75683 22.21134 22.47523 22.48872 22.53438 22.55919 22.64092 22.66341 22.72365 31.32373 31.47233 41.43266 41.50840 41.54404 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 O N N C C C C C C C C H H H H H H -0.255501 -0.194789 -0.193112 0.026507 -0.009678 0.255955 0.424806 -0.486959 0.284499 -0.390741 -0.316940 -0.520550 -0.251317 0.314396 0.296239 0.269548 0.248613 0.248435 0.250588 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 O N N C C C C C C C C -0.255501 -0.194789 -0.193112 0.026507 -0.009678 0.255955 0.424806 -0.172563 0.284499 -0.094501 -0.047392 0.227086 -0.251317 0.00000 1.12716974e+00 1.46193818e-01 2.69817805e-03 1.81121511e+02 -4.99434274e+00 1.22893961e+02 -2.05849041e-02 -3.09324598e-02 4.67746813e+01 -4.2046 -0.0009 -0.0007 0.0001 1.5182 9.6164 39.7738 61.2930 79.5861 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 39.7603 61.2910 79.5838 144.2401 187.8340 195.8203 230.8202 253.2305 265.5785 323.1572 360.9769 412.2445 473.8444 515.0011 517.8819 560.1373 603.4278 639.3340 694.6484 703.7758 737.0788 745.5817 845.5594 862.5811 927.7849 982.3927 998.9974 1067.7043 1104.7513 1115.9061 1155.3687 1184.4694 1211.2695 1230.7931 1260.1395 1372.4129 1386.6026 1400.9858 1445.5630 1462.6194 1471.4871 1473.5410 1576.6728 1613.9624 2167.8374 3000.3768 3106.7818 3141.2431 3164.5820 3194.2119 3199.5566 4.2025 7.8542 7.4724 11.6200 5.9151 3.6120 1.8158 2.2147 3.8667 12.4505 6.7843 4.4484 9.2242 7.4641 5.2608 5.3704 8.4927 5.6025 6.3475 5.8122 3.9835 10.4502 1.4583 7.7224 1.4917 1.3411 5.9447 2.1157 1.2545 1.8450 1.3121 3.0059 9.5017 3.7547 1.3909 6.1756 9.1396 3.5993 1.5466 1.0855 1.0483 2.0997 8.9853 7.1000 12.6270 1.0303 1.1056 1.1033 1.0911 1.0923 1.0960 0.0039 0.0174 0.0279 0.1424 0.1230 0.0816 0.0570 0.0837 0.1607 0.7661 0.5209 0.4454 1.2202 1.1664 0.8313 0.9928 1.8220 1.3492 1.8046 1.6961 1.2751 3.4227 0.6143 3.3853 0.7565 0.7626 3.4955 1.4211 0.9021 1.3536 1.0319 2.4846 8.2136 3.3512 1.3013 6.8533 10.3533 4.1624 1.9042 1.3682 1.3373 2.6861 13.1603 10.8967 34.9626 5.4647 6.2876 6.4142 6.4377 6.5661 6.6108 8.8451 3.9682 1.2804 5.8965 0.9026 3.0105 0.1676 0.6504 5.2847 0.1330 3.4698 0.2020 3.0657 3.7477 4.5988 1.7208 1.4571 2.9594 1.9886 24.2791 0.7417 34.1455 32.5665 25.8833 38.2472 0.1518 43.5873 13.6017 0.0006 12.3991 9.8031 28.6115 191.4512 187.9520 18.8845 24.6219 25.8559 214.3291 5.5382 12.1642 19.1017 113.0214 22.0318 23.6752 22.4736 31.0054 21.9705 14.4886 1.8648 9.3357 5.1131 8 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.09 0.00 0.00 0.17 0.00 0.00 -0.20 0.00 0.00 -0.01 0.00 0.00 -0.21 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 0.00 0.10 0.00 0.00 0.09 0.00 0.00 0.32 0.00 0.00 -0.10 0.00 0.00 -0.13 0.00 0.00 0.17 0.00 0.00 0.13 0.26 0.04 0.41 -0.26 -0.04 0.41 0.00 0.00 0.45 0.00 0.00 0.27 0.00 0.00 0.40 0.00 0.00 -0.37 0.00 0.00 0.00 0.00 0.00 0.08 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