Gaussian 09 GINC-KIMIK2068 CBGUSER 000138228 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17OON2N2C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s3;s4s5;s1;s5s7;s6;s7s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6799.inp" -scrdir="/scratch/" chk=000138228.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 000138228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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 1 1 2 2 3 4 5 5 6 7 7 8 9 9 10 11 11 11 7 11 3 4 5 6 6 8 9 8 10 12 10 13 14 15 16 17 1.369 1.4232 1.3843 1.3845 1.3389 1.3389 1.4579 1.407 1.4071 1.4067 1.4197 1.08 1.4068 1.0825 1.0897 1.0955 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 3 2 2 3 3 6 4 4 5 1 1 8 5 5 7 6 6 10 7 7 9 1 1 1 15 15 16 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 11 11 11 11 4 5 6 6 8 8 5 9 9 8 10 10 7 12 12 10 13 13 9 14 14 15 16 17 16 17 17 116.7841 111.8684 105.8845 105.8744 108.182 129.4761 122.3419 108.1907 129.464 122.3453 118.4225 118.2992 123.2784 114.3832 119.2731 126.3437 114.3781 123.3922 122.2297 123.2731 118.6415 118.0854 111.7233 111.7313 107.1256 112.3715 106.7393 106.7473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 7 7 7 4 3 2 2 2 2 3 3 8 8 3 3 6 6 4 4 5 5 1 1 10 10 1 1 8 8 6 6 13 13 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 7 7 11 11 11 3 4 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 8 10 15 16 17 5 6 6 8 5 9 4 9 4 9 7 12 7 12 10 13 10 13 5 12 5 12 9 14 9 14 7 14 7 14 0.022 179.9994 63.4172 -63.4424 179.9805 -0.0235 0.0219 0.0154 -179.9831 -0.0114 179.9841 -0.0026 -179.9985 179.9961 0.0002 -179.9975 -0.0118 0.0042 179.9899 -179.9996 0.0068 -0.0046 -179.9982 179.972 -0.0124 -0.0041 -179.9886 -179.9766 0.0174 -0.0004 179.9936 0.0048 -179.9892 179.9985 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 102 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2925 LenP2D= 10754. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.10D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01385 0.01768 0.01789 0.01886 0.01903 0.01931 0.01963 0.01997 0.01998 0.01998 0.02061 0.02101 0.10060 0.10737 0.12525 0.15756 0.16000 0.16000 0.16030 0.16220 0.21482 0.22015 0.23647 0.24497 0.25005 0.27859 0.32499 0.33715 0.34190 0.34224 0.34795 0.35607 0.35808 0.36315 0.41180 0.41324 0.42105 0.43385 0.44234 0.44540 0.46846 0.48341 0.54185 0.56290 0.58398 RFO step: Lambda=-8.75846357D-06. 1 2 3 0.00150675 0.00000148 0.00000000 0.00000120 0.00000046 0.00000046 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.63268 2.77632 2.74754 2.73082 2.57673 2.56903 2.75402 2.70174 2.71339 2.63882 2.75167 2.06182 2.61557 2.06480 2.06688 2.09116 2.09116 2.07554 2.05058 1.95361 1.80934 1.81131 1.92086 2.24264 2.11969 1.92965 2.25122 2.10232 2.18130 1.96676 2.13513 2.03359 2.09829 2.15131 2.05088 2.10421 2.12810 2.12477 2.03839 2.12003 1.93527 1.93527 1.83583 1.91511 1.92059 1.92058 0.00007 -3.14157 1.06595 -1.06608 3.14154 -0.00057 0.00059 0.00031 -3.14136 -0.00037 3.14134 0.00004 3.14152 -3.14148 0.00000 -3.14154 0.00003 -0.00003 3.14154 3.14149 -0.00007 0.00003 -3.14153 3.14157 0.00000 0.00004 -3.14154 -3.14155 -0.00001 -0.00001 3.14153 -0.00002 -3.14156 3.14154 0.00000 -0.00019 -0.00023 0.00010 -0.00059 -0.00083 -0.00067 0.00095 0.00039 0.00019 0.00046 -0.00045 0.00015 0.00005 -0.00002 0.00016 0.00002 0.00002 0.00033 0.00031 0.00106 -0.00075 -0.00063 0.00018 0.00005 -0.00023 0.00014 -0.00015 0.00000 0.00016 -0.00029 0.00013 -0.00009 -0.00012 0.00021 -0.00009 0.00014 -0.00005 0.00028 -0.00002 -0.00026 -0.00003 -0.00003 -0.00015 0.00022 -0.00001 -0.00001 0.00000 0.00000 0.00012 -0.00012 0.00000 0.00003 -0.00003 -0.00002 -0.00001 0.00002 0.00002 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 -0.00010 -0.00089 -0.00111 -0.00064 0.00061 0.00069 0.00080 0.00005 -0.00003 -0.00014 -0.00025 0.00034 -0.00003 0.00013 0.00009 0.00030 0.00030 0.00026 0.00010 0.00180 -0.00084 -0.00098 0.00002 0.00004 -0.00006 0.00000 0.00042 -0.00041 0.00000 0.00002 -0.00003 0.00016 0.00041 -0.00057 0.00028 0.00045 -0.00073 0.00006 0.00033 -0.00039 0.00036 0.00036 0.00027 -0.00073 -0.00011 -0.00011 0.00000 0.00001 -0.00023 0.00020 -0.00001 0.00016 -0.00017 -0.00009 -0.00007 0.00011 0.00007 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00003 0.00002 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00042 0.00015 0.00097 -0.00070 -0.00188 -0.00174 0.00119 0.00065 0.00026 0.00111 -0.00098 -0.00006 0.00021 -0.00026 0.00031 -0.00035 -0.00035 0.00055 0.00071 0.00032 -0.00056 -0.00008 0.00027 0.00021 -0.00047 0.00006 -0.00082 0.00076 0.00022 -0.00064 0.00042 -0.00053 -0.00125 0.00179 -0.00094 0.00039 0.00054 0.00076 -0.00001 -0.00075 -0.00041 -0.00041 -0.00141 0.00263 -0.00030 -0.00030 -0.00008 0.00003 0.00142 -0.00137 0.00002 0.00107 -0.00111 -0.00060 -0.00046 0.00070 0.00049 -0.00006 0.00013 -0.00020 0.00000 -0.00011 -0.00007 0.00005 0.00009 0.00019 0.00013 -0.00004 -0.00010 0.00006 0.00002 -0.00006 -0.00010 -0.00009 0.00000 0.00001 0.00010 0.00004 -0.00006 0.00010 0.00001 -0.00053 -0.00074 -0.00013 -0.00133 -0.00127 -0.00104 0.00200 0.00069 0.00024 0.00097 -0.00123 0.00028 0.00019 -0.00013 0.00040 -0.00004 -0.00005 0.00080 0.00081 0.00212 -0.00140 -0.00106 0.00029 0.00024 -0.00053 0.00006 -0.00041 0.00035 0.00023 -0.00061 0.00039 -0.00038 -0.00084 0.00122 -0.00065 0.00084 -0.00019 0.00082 0.00032 -0.00114 -0.00005 -0.00005 -0.00113 0.00190 -0.00042 -0.00041 -0.00008 0.00004 0.00119 -0.00117 0.00001 0.00123 -0.00128 -0.00069 -0.00052 0.00081 0.00056 -0.00008 0.00015 -0.00023 -0.00001 -0.00012 -0.00008 0.00006 0.00010 0.00022 0.00015 -0.00005 -0.00012 0.00006 0.00002 -0.00007 -0.00011 -0.00010 0.00000 0.00001 0.00012 0.00005 -0.00006 0.00012 0.00001 2.63215 2.77559 2.74740 2.72948 2.57546 2.56798 2.75602 2.70243 2.71363 2.63979 2.75043 2.06210 2.61576 2.06467 2.06728 2.09111 2.09111 2.07635 2.05139 1.95573 1.80795 1.81025 1.92115 2.24288 2.11916 1.92971 2.25081 2.10267 2.18152 1.96615 2.13552 2.03321 2.09745 2.15253 2.05023 2.10505 2.12791 2.12558 2.03871 2.11889 1.93522 1.93522 1.83470 1.91701 1.92017 1.92017 -0.00001 -3.14154 1.06715 -1.06724 3.14155 0.00067 -0.00069 -0.00037 3.14131 0.00043 -3.14129 -0.00004 -3.14151 3.14147 0.00000 3.14152 -0.00005 0.00003 -3.14154 -3.14148 0.00008 -0.00002 3.14153 -3.14156 0.00002 -0.00003 3.14154 3.14153 0.00000 0.00000 -3.14154 0.00003 3.14156 -3.14153 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001062 0.000273 0.005900 0.001507 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.613677e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 6 7 7 8 9 9 10 11 11 11 7 11 3 4 5 6 6 8 9 8 10 12 10 13 14 15 16 17 1.3932 1.4692 1.4539 1.4451 1.3635 1.3595 1.4574 1.4297 1.4359 1.3964 1.4561 1.0911 1.3841 1.0926 1.0937 1.1066 1.1066 1.0983 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0008|-DE/DX = -0.0007|-DE/DX = 0.001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 3 2 2 3 3 6 4 4 5 1 1 8 5 5 7 6 6 10 7 7 9 1 1 1 15 15 16 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 11 11 11 11 4 5 6 6 8 8 5 9 9 8 10 10 7 12 12 10 13 13 9 14 14 15 16 17 16 17 17 117.4894 111.9337 103.6678 103.7806 110.057 128.4936 121.4494 110.5609 128.9851 120.4539 124.979 112.6871 122.3339 116.516 120.2232 123.2609 117.5067 120.5624 121.9309 121.7401 116.791 121.4689 110.8826 110.8826 105.1855 109.7275 110.0416 110.0413 -DE/DX = 0.0003|-DE/DX = 0.0011|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-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 11 11 7 7 7 4 3 2 2 2 2 3 3 8 8 3 3 6 6 4 4 5 5 1 1 10 10 1 1 8 8 6 6 13 1 1 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 7 7 11 11 11 3 4 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 8 10 15 16 17 5 6 6 8 5 9 4 9 4 9 7 12 7 12 10 13 10 13 5 12 5 12 9 14 9 14 7 14 7 0.0042 -179.9989 61.0747 -61.0817 179.9967 -0.0324 0.0336 0.018 180.0136 -0.0214 -180.0145 0.0022 -180.0041 180.0063 0.0 180.0031 0.002 -0.0018 -180.0029 -180.006 -0.0042 0.0015 180.0033 -180.0013 -0.0001 0.0021 180.0033 180.0024 -0.0004 -0.0006 -180.0034 -0.0012 180.0017 -180.0031 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17OON2N2C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s3;s4s5;s1;s5s7;s6;s7s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.779683 0.000000 4.846866 1.384316 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0.000000 2.802845 4.175567 2.830353 4.507957 2.192001 3.504629 2.193529 1.091067 4.022094 3.504846 2.611016 0.000000 4.542021 4.184144 4.514633 2.849074 3.504421 2.202514 3.483123 4.023758 1.092645 2.170103 5.879046 5.114709 0.000000 2.505578 5.607310 5.254241 4.662824 3.905189 3.423960 2.179972 3.452190 2.166241 1.093748 3.974011 4.366507 2.532980 0.000000 2.131204 6.354419 5.101922 6.421495 4.232969 5.212726 2.764726 2.860079 5.163652 4.105968 1.106593 2.399900 6.161964 4.477899 0.000000 2.131204 6.354564 5.101947 6.421513 4.233023 5.212778 2.764776 2.860122 5.163692 4.106009 1.106594 2.399902 6.161987 4.477915 1.809912 0.000000 2.051865 7.570949 6.405139 7.423427 5.360767 6.109433 3.321226 3.945637 5.714331 4.422184 1.098330 3.703917 6.591920 4.415489 1.806632 1.806629 0.000000 2.7676249 0.7383910 0.5851087 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= 121 121 121 121 121 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3081 NPrTT= 16180 LenC2= 2911 LenP2D= 10672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.55D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -529.385200246147 -529.418262738714 -0.033062492566 -529.445755961952 -0.027493223239 -529.210122748082 0.235633213871 -529.501318943613 -0.291196195531 -529.515346971876 -0.014028028263 -529.518071445041 -0.002724473165 -529.519124068708 -0.001052623666 -529.519145867443 -0.000021798735 -529.519149144594 -0.000003277151 -529.519267326508 -0.000118181914 -529.519267202028 0.000000124480 -529.519267439643 -0.000000237615 -529.519267439488 0.000000000155 -529.519267461315 -0.000000021827 -529.519267463498 -0.000000002183 -529.519267463629 -0.000000000130 -529.519267463653 -0.000000000025 -529.519267463646 0.000000000007 -529.519267464 19 5.278416153909e+02 -2.386559284574e+03 7.541461291048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29190823. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00648773e+00 -2.00607330e-01 5.25833084e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.013423822 -0.030579613 0.000010239 -0.027428034 0.008083657 -0.000045653 0.013499030 0.046303406 0.000035207 -0.024904871 -0.039137041 0.000027589 0.001521032 -0.014060461 0.000003010 -0.000056037 0.010664157 0.000005165 -0.006202509 0.038235318 -0.000037195 -0.007415220 -0.013435303 -0.000007384 0.031614039 0.005582989 -0.000007966 -0.016250589 -0.028673233 0.000000200 0.022258832 0.011260629 0.000056538 0.004599682 0.004070054 0.000004035 -0.002781777 -0.005066799 0.000000558 0.005328303 -0.000394553 0.000004522 -0.005718246 0.005930554 0.003721680 -0.005730273 0.005944425 -0.003762031 0.004242817 -0.004728186 -0.000008512 0.046303406 0.015018934 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -529.533344221672 -529.533362589152 -0.000018367480 -529.533353633390 0.000008955762 -529.533378187576 -0.000024554186 -529.533380156634 -0.000001969059 -529.533380318132 -0.000000161498 -529.533380321332 -0.000000003200 -529.533380329033 -0.000000007700 -529.533380329822 -0.000000000789 -529.533380329895 -0.000000000073 -529.533380329901 -0.000000000006 -529.533380330 11 5.271986122983e+02 -2.365053574012e+03 7.439222495076e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29189155. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.879536 -18.824518 -14.075815 -14.070235 -10.002035 -9.972439 -9.971695 -9.970138 -9.948146 -9.944312 -9.938473 -1.070525 -1.001087 -0.837418 -0.832347 -0.762791 -0.711100 -0.682042 -0.612848 -0.577926 -0.566401 -0.503464 -0.483540 -0.475223 -0.439299 -0.431718 -0.428068 -0.409595 -0.398603 -0.373312 -0.360629 -0.344956 -0.316023 -0.313110 -0.301434 -0.295364 -0.270276 -0.249864 -0.219777 -0.125088 -0.046861 -0.035410 -0.004168 0.019178 0.038579 0.072591 0.083924 0.084255 0.118753 0.133399 0.147994 0.153183 0.158949 0.174299 0.180718 0.209065 0.210692 0.241406 0.254008 0.263527 0.270219 0.275085 0.299829 0.311906 0.313021 0.331302 0.349545 0.357168 0.373372 0.378033 0.384031 0.392383 0.395796 0.413566 0.434734 0.439974 0.459519 0.471254 0.474923 0.517909 0.528511 0.549489 0.583929 0.598137 0.617785 0.652553 0.661780 0.689433 0.696668 0.705211 0.759708 0.760159 0.839773 0.861492 0.891122 0.937391 0.956091 0.958244 0.995041 1.030291 1.053781 1.065653 1.088141 1.133444 1.194934 1.273664 1.358698 1.401530 1.436692 1.582393 1.765911 22.225271 22.489669 22.510669 22.536486 22.606250 22.667561 22.732785 31.450596 31.486598 41.395452 41.528479 29.116487 29.116253 22.046854 22.046937 15.957506 15.958125 15.951147 15.950718 15.955244 15.955115 15.954228 2.354320 2.544817 2.206997 1.911625 1.947071 1.740335 1.686943 1.822753 1.891650 1.495745 1.900760 1.591710 1.422703 1.211804 1.208914 1.432794 1.420926 1.688146 1.615643 1.311080 2.188499 2.191524 1.596058 1.614639 2.076982 2.049247 1.719229 1.747781 2.102080 1.692252 1.842744 3.094661 2.069044 3.108818 1.204397 1.976283 1.428035 1.243166 1.660330 1.176241 1.540128 1.423545 1.807306 2.051808 1.201512 1.111164 1.714485 1.271563 1.664601 2.103569 1.088762 1.910636 1.947254 1.364397 1.452420 2.520351 2.180052 2.034100 1.517972 2.106228 1.457282 2.094749 2.273181 1.921462 2.250800 2.190780 1.486609 2.050578 2.034727 1.996424 2.402523 2.460962 1.902568 2.732979 2.257483 1.999696 2.490173 2.225698 2.769446 2.725778 2.313115 2.924032 2.470181 2.784884 2.671645 2.654665 2.877301 2.821864 2.494052 2.651431 3.006618 2.906942 2.661241 2.727707 2.721232 4.266166 3.167618 4.028465 4.930036 5.378738 57.415312 57.391654 57.414810 57.398721 57.400404 57.398378 57.382060 80.065906 80.063565 105.848201 105.841338 5.271986122983D+02 PT377.700S 2017-07-12T17:14:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C H H H H H H -0.227478 -0.099845 -0.064649 -0.044565 0.077277 0.027955 0.377294 -0.450397 -0.275375 -0.305706 -0.564616 0.289346 0.275168 0.261580 0.232641 0.232659 0.258711 0.00000 -9.97244 -9.97169 -9.97014 -9.94815 -9.94431 -9.93847 -1.07052 -1.00109 -0.83742 -0.83235 -0.76279 -0.71110 -0.68204 -0.61285 -0.57793 -0.56640 -0.50346 -0.48354 -0.47522 -0.43930 -0.43172 -0.42807 -0.40960 -0.39860 -0.37331 -0.36063 -0.34496 -0.31602 -0.31311 -0.30143 -0.29536 -0.27028 -0.24986 -0.21978 -0.12509 -0.04686 -0.03541 -0.00417 0.01918 0.03858 0.07259 0.08392 0.08426 0.11875 0.13340 0.14799 0.15318 0.15895 0.17430 0.18072 0.20907 0.21069 0.24141 0.25401 0.26353 0.27022 0.27509 0.29983 0.31191 0.31302 0.33130 0.34954 0.35717 0.37337 0.37803 0.38403 0.39238 0.39580 0.41357 0.43473 0.43997 0.45952 0.47125 0.47492 0.51791 0.52851 0.54949 0.58393 0.59814 0.61779 0.65255 0.66178 0.68943 0.69667 0.70521 0.75971 0.76016 0.83977 0.86149 0.89112 0.93739 0.95609 0.95824 0.99504 1.03029 1.05378 1.06565 1.08814 1.13344 1.19493 1.27366 1.35870 1.40153 1.43669 1.58239 1.76591 22.22527 22.48967 22.51067 22.53649 22.60625 22.66756 22.73278 31.45060 31.48660 41.39545 41.52848 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 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 -18.87954 -18.82452 -14.07581 -14.07024 -10.00204 -9.97244 -9.97169 -9.97014 -9.94815 -9.94431 -9.93847 -1.07052 -1.00109 -0.83742 -0.83235 -0.76279 -0.71110 -0.68204 -0.61285 -0.57793 -0.56640 -0.50346 -0.48354 -0.47522 -0.43930 -0.43172 -0.42807 -0.40960 -0.39860 -0.37331 -0.36063 -0.34496 -0.31602 -0.31311 -0.30143 -0.29536 -0.27028 -0.24986 -0.21978 -0.12509 -0.04686 -0.03541 -0.00417 0.01918 0.03858 0.07259 0.08392 0.08426 0.11875 0.13340 0.14799 0.15318 0.15895 0.17430 0.18072 0.20907 0.21069 0.24141 0.25401 0.26353 0.27022 0.27509 0.29983 0.31191 0.31302 0.33130 0.34954 0.35717 0.37337 0.37803 0.38403 0.39238 0.39580 0.41357 0.43473 0.43997 0.45952 0.47125 0.47492 0.51791 0.52851 0.54949 0.58393 0.59814 0.61779 0.65255 0.66178 0.68943 0.69667 0.70521 0.75971 0.76016 0.83977 0.86149 0.89112 0.93739 0.95609 0.95824 0.99504 1.03029 1.05378 1.06565 1.08814 1.13344 1.19493 1.27366 1.35870 1.40153 1.43669 1.58239 1.76591 22.22527 22.48967 22.51067 22.53649 22.60625 22.66756 22.73278 31.45060 31.48660 41.39545 41.52848 0.00000 0.58056 0.00000 0.00000 -0.00001 -0.00001 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-1.87393 -1.05277 0.40619 0.13529 0.13572 -0.26367 -0.25752 -0.02027 0.00240 -0.14916 -0.02803 0.40956 -0.00459 -0.17928 -0.01178 -0.01682 -0.01437 0.02076 -0.01513 -0.00656 -0.01023 0.00021 0.04874 -0.00002 -0.00013 -0.00002 0.00001 0.00004 -0.00036 -0.00022 -0.00012 -0.00007 -0.00006 0.00003 0.00033 0.01682 0.00075 -0.00651 -0.02606 -0.02616 0.09682 0.07067 0.01892 -0.03916 -0.01626 -0.05273 0.05672 0.00001 -0.09736 -0.00002 0.17731 -0.08656 0.13012 0.00003 0.00366 0.11480 0.00017 0.00008 -0.03066 -0.00115 0.00000 0.00001 0.00000 0.00000 0.00000 0.00326 -0.00795 -0.01339 -0.02924 0.00023 -0.06943 0.04691 -0.11773 -0.00001 0.00335 0.02676 0.07093 0.02126 -0.01308 0.00001 0.02588 0.00001 0.10094 0.04465 0.05040 0.02331 -0.06864 0.00020 0.00002 0.03373 -0.07930 -0.06321 0.00000 -0.03072 0.00001 -0.03693 0.00913 0.06221 -0.01941 -0.10249 0.00003 -0.07691 0.00001 0.00988 0.00681 -0.04837 0.00000 -0.02170 0.04618 0.11248 -0.00003 -0.11433 -0.01728 0.00063 0.09492 0.25886 -0.08839 -0.03286 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0.27567 -1.53609 -0.30454 -0.19720 0.29443 -0.51090 -0.28522 0.64354 0.00001 1.85542 0.33354 -0.28463 -1.79473 -1.36833 0.61900 -0.09244 -0.12322 0.15349 -0.09739 -0.39078 -0.05223 -0.12484 0.05151 -0.01215 -0.02925 0.05743 -0.06499 0.00988 0.00686 -0.00910 -0.01231 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13234 0.85934 0.94737 0.90234 1.01906 1.11113 1.29650 0.22189 0.29220 0.47428 1.13296 0.85855 1.01196 0.92338 1.11733 0.91148 1.21942 0.33087 0.18706 0.44061 1.16039 0.82953 0.94522 0.85960 0.77454 1.02900 0.90473 0.03499 0.24383 0.28850 1.16039 0.82953 0.94614 0.85638 1.03430 0.78853 0.88699 0.17462 0.08866 0.28052 1.17436 0.81381 0.77543 0.37836 0.92498 0.87199 0.80742 -0.07199 -0.01367 0.22437 1.17435 0.81385 0.77667 0.37152 0.86363 0.93085 0.81544 -0.00286 -0.01215 0.22721 1.17449 0.81405 0.77988 0.31342 0.76789 0.95418 0.79801 -0.03242 -0.13803 0.20395 1.17423 0.81419 0.74015 0.53151 0.88505 0.94033 0.83537 0.08631 0.15209 0.27643 1.17437 0.81413 0.75401 0.53130 0.91451 0.93706 0.76453 0.02633 0.11469 0.22612 1.17440 0.81410 0.75665 0.55144 0.94053 0.90970 0.75742 0.06774 0.09964 0.23511 1.17435 0.81431 0.74939 0.69406 0.91817 0.74695 0.97051 0.19671 0.08671 0.18441 0.50933 0.21638 0.50959 0.22454 0.50931 0.22658 0.51058 0.25794 0.51058 0.25794 0.51231 0.23445 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C H H H H H H -0.256465 -0.133613 -0.070337 -0.046066 0.114948 0.041501 0.364580 -0.435638 -0.257058 -0.306742 -0.535577 0.274287 0.265864 0.264105 0.231485 0.231483 0.253242 0.00000 2.21028125e+00 -1.56748276e-01 -3.39813485e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6180 -0.3984 -0.0001 5.6321 -67.8001 -59.1711 -64.5704 9.1160 0.0003 0.0001 -3.9529 4.6761 -0.7232 9.1160 0.0003 0.0001 64.8562 -24.6502 0.0003 16.8264 18.4894 0.0004 -5.1947 1.5590 -0.0012 0.0006 -1682.3568 -510.3342 -71.1526 47.9629 0.0089 -1.3011 -0.0031 0.0048 -0.0069 -373.3632 -296.5638 -108.6558 -0.0044 0.0008 -6.9776 0 -529.5333803 8.764E-9 4.056E-4 -2.9388939,3.4765406,-0.5376467,6.7775298,0.0002198,0.0000671 C01 [X(C7H6N2O2)] 2.2102813 -0.1567483 -0.000034 @ -0.000122648 0.000167367 0.000003589 0.001031948 -0.001039199 -0.000064859 0.000554981 0.000300397 0.000046216 -0.000070986 0.000062551 0.000053580 -0.000995935 0.001261467 -0.000009031 -0.000926464 -0.000314311 -0.000017283 0.000176156 -0.000768150 -0.000006217 0.000307683 0.000191651 -0.000002816 -0.000097560 -0.000451711 -0.000006393 0.000189324 0.000830448 -0.000001582 -0.000526532 0.000110386 -0.000000926 -0.000097000 0.000191134 0.000001579 0.000092401 -0.000015202 0.000001416 0.000026291 -0.000198121 0.000002362 0.000074110 -0.000101618 0.000111088 0.000073787 -0.000101607 -0.000110835 0.000310444 -0.000125483 0.000000112 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17OON2N2C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s3;s4s5;s1;s5s7;s6;s7s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000138228 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17OON2N2C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s3;s4s5;s1;s5s7;s6;s7s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16938.inp" -scrdir="/scratch/" chk=000138228-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 000138228 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 (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| 0.001278 0.000403 0.007629 0.002701 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.102174e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 564.3993247770 122 288 122 39 39 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17OON2N2C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s3;s4s5;s1;s5s7;s6;s7s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 5.916603 0.000000 4.967499 1.453934 0.000000 5.546254 1.445085 2.402462 0.000000 3.726681 2.215871 1.363547 2.315968 0.000000 4.196794 2.207343 2.312185 1.359470 1.457365 0.000000 1.393154 4.553196 3.713196 4.156815 2.403449 2.813496 0.000000 2.474130 3.626857 2.515966 3.660495 1.429697 2.518363 1.396401 0.000000 3.670250 3.625599 3.657947 2.523087 2.511343 1.435864 2.481231 2.931120 0.000000 2.371923 4.554687 4.160617 3.715573 2.813920 2.411058 1.456120 2.499056 1.384101 0.000000 1.469167 6.502162 5.312204 6.429616 4.301853 5.147803 2.447213 2.876228 4.919735 3.733301 0.000000 2.802845 4.175568 2.830353 4.507958 2.192001 3.504630 2.193530 1.091067 4.022095 3.504847 2.611016 0.000000 4.542021 4.184145 4.514633 2.849075 3.504421 2.202514 3.483123 4.023758 1.092646 2.170102 5.879045 5.114710 0.000000 2.505578 5.607311 5.254241 4.662825 3.905189 3.423960 2.179973 3.452190 2.166241 1.093748 3.974010 4.366508 2.532980 0.000000 2.131204 6.354418 5.101921 6.421495 4.232969 5.212726 2.764726 2.860079 5.163652 4.105968 1.106594 2.399900 6.161964 4.477899 0.000000 2.131204 6.354564 5.101947 6.421514 4.233023 5.212779 2.764776 2.860123 5.163693 4.106010 1.106594 2.399903 6.161988 4.477915 1.809913 0.000000 2.051864 7.570949 6.405138 7.423427 5.360766 6.109433 3.321225 3.945636 5.714331 4.422184 1.098330 3.703917 6.591920 4.415489 1.806633 1.806629 0.000000 C7H6N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,10,9,8,7,6,5,4,3,1,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:17OON2N2C3C3C3C3C3C3CHHHHHH/rB:;s2;s2;s3;s4s5;s1;s5s7;s6;s7s9;s1;s8;s9;s10;s11;s11;s11;/rC:;;;;;;;;;;;;;;;;; 2.7676249 0.7383910 0.5851087 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= 3081 NPrTT= 16180 LenC2= 2911 LenP2D= 10672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 4.55D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -529.409783628722 -529.436454286236 -0.026670657513 -529.442796215907 -0.006341929671 -529.308359183220 0.134437032686 -529.521645455631 -0.213286272411 -529.525496753665 -0.003851298034 -529.532813888573 -0.007317134908 -529.533282201838 -0.000468313265 -529.533298926221 -0.000016724383 -529.533307819585 -0.000008893363 -529.533308777552 -0.000000957968 -529.533377098617 -0.000068321064 -529.533377138073 -0.000000039457 -529.533377138583 -0.000000000509 -529.533377198775 -0.000000060192 -529.533377209019 -0.000000010244 -529.533377209650 -0.000000000631 -529.533377209751 -0.000000000101 -529.533377209769 -0.000000000018 -529.533377209771 -0.000000000002 -529.533377210 20 5.271986611915e+02 -2.365053720148e+03 7.439223569702e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29189355. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29180634. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.99D-15 1.85D-09 XBig12= 5.02D+02 1.74D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.99D-15 1.85D-09 XBig12= 3.61D+02 4.67D+00. 51 vectors produced by pass 2 Test12= 5.99D-15 1.85D-09 XBig12= 1.59D+00 1.69D-01. 51 vectors produced by pass 3 Test12= 5.99D-15 1.85D-09 XBig12= 1.46D-03 6.37D-03. 43 vectors produced by pass 4 Test12= 5.99D-15 1.85D-09 XBig12= 3.17D-07 8.04D-05. 11 vectors produced by pass 5 Test12= 5.99D-15 1.85D-09 XBig12= 2.78D-11 1.20D-06. 2 vectors produced by pass 6 Test12= 5.99D-15 1.85D-09 XBig12= 4.49D-15 7.24D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 95.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.826 -3.512 99.077 0.000 -0.001 43.541 350.479 -39.603 258.586 0.003 -0.006 64.849 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.800S 2017-07-12T17:16:26.000+02:00 -18.87953 -18.82452 -14.07581 -14.07023 -10.00203 -9.97244 -9.97169 -9.97014 -9.94814 -9.94431 -9.93847 -1.07052 -1.00109 -0.83742 -0.83235 -0.76279 -0.71110 -0.68204 -0.61285 -0.57792 -0.56640 -0.50346 -0.48354 -0.47522 -0.43930 -0.43172 -0.42807 -0.40960 -0.39860 -0.37331 -0.36063 -0.34495 -0.31602 -0.31311 -0.30143 -0.29536 -0.27028 -0.24986 -0.21978 -0.12509 -0.04686 -0.03541 -0.00417 0.01918 0.03858 0.07259 0.08393 0.08425 0.11875 0.13340 0.14800 0.15318 0.15895 0.17430 0.18072 0.20907 0.21070 0.24140 0.25404 0.26353 0.27022 0.27509 0.29982 0.31190 0.31303 0.33129 0.34953 0.35717 0.37337 0.37804 0.38403 0.39238 0.39579 0.41355 0.43473 0.43997 0.45952 0.47125 0.47493 0.51792 0.52853 0.54949 0.58393 0.59814 0.61778 0.65255 0.66178 0.68944 0.69667 0.70521 0.75971 0.76015 0.83977 0.86151 0.89113 0.93739 0.95609 0.95824 0.99504 1.03029 1.05378 1.06565 1.08814 1.13345 1.19494 1.27367 1.35870 1.40153 1.43669 1.58238 1.76591 22.22527 22.48967 22.51067 22.53649 22.60625 22.66756 22.73279 31.45060 31.48660 41.39545 41.52848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N C C C C C C C H H H H H H -0.256478 -0.133603 -0.070327 -0.046053 0.114866 0.041474 0.364660 -0.435632 -0.257000 -0.306744 -0.535552 0.274248 0.265854 0.264105 0.231473 0.231472 0.253238 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.256478 -0.133603 -0.070327 -0.046053 0.114866 0.041474 0.364660 -0.161383 0.008853 -0.042639 0.180631 0.00000 -2.20266958e+00 2.40703594e-01 -3.46868520e-05 1.44825874e+02 -3.51169163e+00 9.90771910e+01 2.11882935e-04 -1.22376693e-03 4.35413066e+01 -7.7051 -2.4314 -2.3440 -0.0006 0.0005 0.0006 94.6208 156.5780 198.1246 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 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 94.5645 156.5724 198.1222 226.0671 238.7987 352.5363 366.8111 432.5617 439.1248 499.6740 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