Gaussian 09 GINC-KIMIK2080 CBGUSER 000275458 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 198.9969999999999 0 1 AuxInfo=1/0/N:10,9,12,11,7,8,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:16ClClNN2N2NC3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s3s5s6;s3;s7;s1s4s9;s2s5s10;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8704.inp" -scrdir="/scratch/" chk=000275458.chk nprocshared=4 mem=3GB #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 000275458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 5 5 6 6 6 7 9 9 10 10 11 12 7 8 9 7 11 8 12 8 15 16 10 11 13 12 14 1.6867 1.7166 1.4603 1.4197 1.4168 1.3483 1.4026 1.3496 1.3888 1.3796 1.0034 1.0124 1.4264 1.391 1.0693 1.3712 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 8 8 8 15 3 3 4 3 3 5 3 3 11 7 7 12 1 1 4 2 2 5 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 11 12 15 16 16 4 10 10 5 6 6 11 13 13 12 14 14 4 9 9 5 10 10 120.2241 106.922 132.8538 106.1841 118.8639 122.2017 119.1411 118.6573 109.46 117.2661 133.2739 120.5381 119.7661 119.6958 104.8874 124.7054 130.4072 118.0364 118.3703 123.5933 121.4942 125.9594 112.5464 114.5065 120.4221 125.0714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 7 7 9 9 7 7 8 8 11 11 7 7 12 12 8 8 15 15 16 16 3 3 4 4 3 3 13 13 7 7 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 7 7 11 11 8 8 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 4 10 4 10 5 6 5 6 11 13 11 13 3 10 1 9 3 6 2 10 3 5 3 5 12 14 12 14 1 4 1 4 2 5 2 5 179.9985 -0.0005 -0.0054 179.9956 0.004 179.9887 -179.9909 -0.0061 0.0092 -179.9969 -179.9955 -0.0015 -0.0007 179.9981 179.9995 0.007 -0.0053 -179.99 -179.9996 0.0033 0.0134 179.9983 -179.995 -0.0101 -0.0015 -179.999 179.9999 0.0023 179.9977 -0.0102 0.0042 179.9963 -179.9968 0.0001 0.0006 179.9975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 89 100 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3517 LenP2D= 12074. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.54D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01346 0.01442 0.01599 0.01809 0.01822 0.01918 0.01961 0.01961 0.01964 0.02059 0.02069 0.02182 0.02305 0.14880 0.15993 0.16008 0.16049 0.16428 0.23930 0.24576 0.24975 0.25000 0.25000 0.25089 0.25339 0.28854 0.33972 0.34669 0.36368 0.37505 0.40023 0.40681 0.42078 0.43053 0.45094 0.45577 0.45820 0.47306 0.49360 0.51148 0.53477 0.53636 RFO step: Lambda=-4.71116848D-06. 1 2 0.00096080 0.00000076 0.00000065 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.37706 3.43142 2.72655 2.63826 2.66096 2.56446 2.60712 2.52729 2.57795 2.59580 1.91863 1.92332 2.68942 2.64186 2.04935 2.63181 2.05769 2.09980 1.86527 2.31811 1.83118 2.07803 2.14784 2.04159 2.09375 1.92615 2.06106 2.29597 2.11192 2.07594 2.09532 1.81866 2.17943 2.28510 2.02939 2.09610 2.15769 2.11744 2.18223 1.98352 2.01545 2.08156 2.18617 3.14158 -0.00001 0.00000 -3.14159 0.00004 3.14157 -3.14157 -0.00004 -0.00005 3.14159 3.14156 0.00002 0.00006 -3.14154 3.14158 -0.00009 -0.00003 -3.14156 -3.14159 0.00000 0.00009 -3.14156 -3.14154 -0.00001 -0.00002 3.14159 3.14158 0.00000 -3.14158 0.00009 -0.00005 -3.14156 -3.14157 0.00003 0.00000 -3.14158 -0.00064 0.00002 0.00033 0.00013 0.00012 0.00014 -0.00043 0.00045 -0.00047 -0.00039 -0.00010 -0.00007 -0.00013 0.00000 -0.00014 -0.00009 0.00001 0.00009 0.00005 -0.00014 -0.00004 0.00005 -0.00014 0.00022 -0.00008 -0.00014 -0.00005 0.00019 -0.00031 0.00012 0.00018 -0.00025 0.00000 0.00025 -0.00006 -0.00004 0.00010 0.00016 -0.00054 0.00038 0.00011 -0.00039 0.00028 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 0.00134 0.00157 0.00001 0.00035 0.00051 0.00069 -0.00074 0.00030 -0.00106 -0.00011 -0.00014 -0.00005 0.00007 0.00002 -0.00034 0.00007 -0.00017 -0.00002 0.00009 -0.00007 0.00013 0.00017 -0.00007 0.00001 0.00005 -0.00031 0.00027 0.00003 -0.00044 0.00038 0.00006 -0.00023 0.00010 0.00013 -0.00059 0.00037 0.00022 0.00039 -0.00072 0.00032 0.00023 -0.00083 0.00060 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00223 -0.00042 0.00105 0.00005 -0.00003 -0.00014 -0.00075 0.00064 -0.00055 -0.00085 -0.00005 -0.00011 -0.00043 -0.00002 -0.00009 -0.00018 0.00015 0.00055 0.00033 -0.00088 -0.00047 0.00008 -0.00086 0.00133 -0.00048 -0.00021 -0.00036 0.00058 -0.00079 0.00011 0.00068 -0.00100 -0.00039 0.00140 -0.00014 -0.00041 0.00054 0.00049 -0.00184 0.00135 0.00047 -0.00113 0.00066 0.00004 0.00000 0.00000 -0.00004 -0.00006 0.00006 -0.00002 0.00011 0.00015 0.00003 0.00010 -0.00001 -0.00016 -0.00011 0.00004 0.00027 0.00007 -0.00006 -0.00004 -0.00001 -0.00006 0.00007 -0.00008 0.00004 0.00005 0.00003 0.00000 -0.00003 -0.00003 -0.00026 0.00010 -0.00014 -0.00003 -0.00005 0.00000 -0.00002 -0.00089 0.00116 0.00105 0.00040 0.00047 0.00054 -0.00149 0.00094 -0.00162 -0.00097 -0.00019 -0.00016 -0.00036 0.00000 -0.00043 -0.00011 -0.00003 0.00053 0.00042 -0.00095 -0.00034 0.00026 -0.00093 0.00135 -0.00042 -0.00052 -0.00009 0.00061 -0.00123 0.00049 0.00075 -0.00123 -0.00029 0.00152 -0.00073 -0.00003 0.00076 0.00088 -0.00256 0.00168 0.00070 -0.00196 0.00126 0.00004 0.00000 0.00000 -0.00004 -0.00006 0.00005 -0.00001 0.00010 0.00014 0.00003 0.00010 -0.00001 -0.00015 -0.00010 0.00004 0.00025 0.00006 -0.00005 -0.00003 -0.00001 -0.00005 0.00005 -0.00007 0.00004 0.00005 0.00002 0.00000 -0.00003 -0.00003 -0.00024 0.00009 -0.00013 -0.00002 -0.00005 0.00000 -0.00002 3.37617 3.43258 2.72760 2.63866 2.66143 2.56500 2.60563 2.52823 2.57633 2.59484 1.91844 1.92315 2.68906 2.64186 2.04892 2.63170 2.05766 2.10033 1.86569 2.31716 1.83084 2.07829 2.14692 2.04294 2.09333 1.92563 2.06097 2.29659 2.11068 2.07643 2.09607 1.81743 2.17914 2.28662 2.02866 2.09607 2.15846 2.11832 2.17967 1.98520 2.01615 2.07960 2.18744 -3.14157 -0.00001 0.00000 3.14156 -0.00002 -3.14157 -3.14158 0.00005 0.00009 -3.14156 -3.14153 0.00001 -0.00009 3.14154 -3.14157 0.00015 0.00003 3.14158 3.14157 -0.00001 0.00004 -3.14151 3.14157 0.00002 0.00003 -3.14157 3.14158 -0.00002 3.14158 -0.00015 0.00004 3.14150 -3.14159 -0.00002 0.00001 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000643 0.000180 0.004443 0.000961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.555402e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 5 6 6 6 7 9 9 10 10 11 12 7 8 9 7 11 8 12 8 15 16 10 11 13 12 14 1.7871 1.8158 1.4428 1.3961 1.4081 1.3571 1.3796 1.3374 1.3642 1.3736 1.0153 1.0178 1.4232 1.398 1.0845 1.3927 1.0889 -DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 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 7 7 8 7 8 8 8 15 3 3 4 3 3 5 3 3 11 7 7 12 1 1 4 2 2 5 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 9 9 11 12 15 16 16 4 10 10 5 6 6 11 13 13 12 14 14 4 9 9 5 10 10 120.3096 106.8723 132.8181 104.9187 119.0623 123.0623 116.9747 119.963 110.3601 118.0903 131.5496 121.0039 118.9428 120.0532 104.2016 124.872 130.9264 116.2754 120.0978 123.6268 121.3204 125.0323 113.6473 115.4771 119.2645 125.2585 -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 = 0.0002|-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 = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0003 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 8 8 9 9 7 7 9 9 7 7 8 8 11 11 7 7 12 12 8 8 15 15 16 16 3 3 4 4 3 3 13 13 7 7 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 9 9 9 9 7 7 11 11 8 8 12 12 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 4 10 4 10 5 6 5 6 11 13 11 13 3 10 1 9 3 6 2 10 3 5 3 5 12 14 12 14 1 4 1 4 2 5 2 -180.001 -0.0006 -0.0001 180.0003 0.0022 -180.0014 -179.9989 -0.0026 -0.003 -180.0001 -180.0019 0.001 0.0032 180.0028 -180.0008 -0.0054 -0.0019 180.0018 180.0004 -0.0001 0.0053 -179.9983 180.0029 -0.0007 -0.0012 -180.0003 179.9993 0.0002 180.0005 0.0053 -0.0026 180.0021 -179.9988 0.0016 0.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:10,9,12,11,7,8,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:16ClClNN2N2NC3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s3s5s6;s3;s7;s1s4s9;s2s5s10;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 7.810622 0.000000 3.874887 4.455089 0.000000 2.698884 5.225850 2.293970 0.000000 6.247429 2.617877 2.404963 4.167855 0.000000 5.812208 4.971003 2.421500 4.713248 2.359961 0.000000 3.813506 3.997117 1.460330 1.348274 2.842260 3.756696 0.000000 5.249410 3.886394 1.419687 3.622974 1.349557 1.379628 2.497062 0.000000 2.745021 5.853650 1.416776 2.323413 3.776657 3.072327 2.311762 2.599763 0.000000 5.184887 2.685259 2.464920 2.547389 2.448914 4.208364 1.426423 2.828756 3.641931 0.000000 1.686689 6.176494 2.225920 1.402594 4.568082 4.372678 2.199840 3.632429 1.390984 3.615668 0.000000 6.181928 1.716620 2.741333 3.711516 1.388787 3.624814 2.398627 2.357869 4.137031 1.371164 4.519155 0.000000 3.123560 6.625811 2.208122 3.365268 4.311514 2.972712 3.344646 2.995535 1.069311 4.611401 2.237536 4.925773 0.000000 5.563596 2.901081 3.454569 2.869365 3.446061 5.299831 2.169246 3.920235 4.480955 1.091488 4.164042 2.174297 5.506031 0.000000 5.425045 5.896608 2.647067 4.817112 3.279851 1.003414 4.098528 2.094193 2.798905 4.821757 4.184709 4.447259 2.366277 5.900452 0.000000 6.824343 5.006742 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0.000000 5.631764 2.961856 3.452690 2.870264 3.439340 5.280380 2.182973 3.906740 4.472910 1.088883 4.138613 2.191998 5.513581 0.000000 5.451963 5.982775 2.629447 4.794386 3.283290 1.015297 4.065827 2.106994 2.755754 4.818179 4.148907 4.430759 2.310151 5.895310 0.000000 6.863714 5.031766 3.291883 5.585119 2.517564 1.017775 4.506479 2.047208 4.037330 4.744075 5.323374 3.875705 3.914810 5.813984 1.760364 0.000000 1.6465249 0.3639259 0.2980491 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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= 3916 NPrTT= 19568 LenC2= 3511 LenP2D= 12045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.57D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1369.19328347030 -1369.15176235103 0.041521119271 -1369.34717041674 -0.195408065711 -1369.33206958678 0.015100829958 -1369.39658368245 -0.064514095671 -1369.40034727531 -0.003763592857 -1369.40052556847 -0.000178293166 -1369.40055822800 -0.000032659532 -1369.40055973899 -0.000001510988 -1369.40057625022 -0.000016511225 -1369.40057589160 0.000000358615 -1369.40057620653 -0.000000314927 -1369.40057651797 -0.000000311441 -1369.40057652508 -0.000000007108 -1369.40057652641 -0.000000001328 -1369.40057652640 0.000000000002 -1369.40057652647 -0.000000000062 -1369.40057653 17 1.365146647709e+03 -4.870190977487e+03 1.317056353115e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 402653184 MDV= 348068647 LenX= 348068647 LenY= 348047470 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.05749178e-01 2.09986734e+00 4.87912032e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.048601532 -0.006448826 -0.000004389 -0.040302205 -0.017263394 0.000003619 -0.008331628 0.006727160 0.000007256 0.007467410 0.000039244 -0.000008611 0.012301765 -0.001147311 -0.000011745 0.000309917 -0.011845653 -0.000009298 0.000646493 0.017932923 -0.000008259 -0.002244896 -0.011584980 0.000029666 -0.014207279 -0.008568746 -0.000017012 0.020403409 -0.014480025 0.000000374 -0.053727862 -0.005556496 0.000022978 0.022086172 0.036474599 -0.000001123 0.003149659 0.011104610 -0.000001185 -0.000993420 0.000968092 -0.000000740 0.010649036 0.004978613 -0.000001858 -0.005808103 -0.001329809 0.000000327 0.053727862 0.015272927 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1369.41097069820 -1369.41102690130 -0.000056203096 -1369.41101298300 0.000013918298 -1369.41103481234 -0.000021829341 -1369.41103544357 -0.000000631227 -1369.41103549846 -0.000000054897 -1369.41103551084 -0.000000012380 -1369.41103551099 -0.000000000141 -1369.41103551120 -0.000000000212 -1369.41103551118 0.000000000016 -1369.41103551 10 1.364919310504e+03 -4.857261025864e+03 1.310659062671e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108778. IVT= 82518 IEndB= 82518 NGot= 402653184 MDV= 348068647 LenX= 348068647 LenY= 348047470 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= 10440 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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 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 -100.719889 -100.711246 -14.109368 -14.063096 -14.030895 -14.016810 -10.060989 -10.012782 -10.003103 -10.000784 -9.968480 -9.938990 -9.198819 -9.190248 -7.025026 -7.016224 -7.010638 -7.010108 -7.002407 -7.001591 -0.998078 -0.931600 -0.876187 -0.849557 -0.795062 -0.784527 -0.739296 -0.697158 -0.628208 -0.612875 -0.571090 -0.546101 -0.514758 -0.495870 -0.471049 -0.459164 -0.455058 -0.426196 -0.403298 -0.387267 -0.379729 -0.351497 -0.318998 -0.284834 -0.283692 -0.277757 -0.268604 -0.259288 -0.250908 -0.243534 -0.204506 -0.078107 -0.068378 -0.024812 -0.014500 -0.003060 0.014305 0.055244 0.061350 0.087222 0.116066 0.127262 0.133104 0.141343 0.157803 0.183431 0.208210 0.217014 0.241031 0.264528 0.280202 0.281724 0.296372 0.297823 0.301520 0.322658 0.341113 0.348752 0.353131 0.364934 0.366150 0.367482 0.389782 0.410296 0.413083 0.434983 0.454035 0.482797 0.487919 0.516333 0.544954 0.554290 0.559478 0.587311 0.594743 0.605815 0.630780 0.658649 0.679164 0.689201 0.694300 0.694722 0.716288 0.732770 0.750437 0.761164 0.793369 0.809292 0.847838 0.888320 0.903496 0.941397 0.967933 0.983012 1.001739 1.072592 1.091944 1.164288 1.250615 1.287144 1.333533 1.347040 1.425893 1.488652 5.864003 5.868278 5.881725 5.889368 5.891485 5.901272 8.791997 8.870650 22.278377 22.368942 22.408232 22.491714 22.606294 22.666882 31.397414 31.435889 31.507888 31.541477 217.694071 217.785613 137.016821 137.016837 22.043900 22.045983 22.045149 22.046249 15.959124 15.957645 15.955374 15.956100 15.955719 15.953988 21.398291 21.398093 20.478499 20.478679 20.497958 20.498390 20.497410 20.498121 1.819836 1.882330 1.955675 2.180419 2.623027 2.650361 2.004576 2.144684 1.908157 1.855195 1.815698 1.625201 1.733380 1.586219 1.745698 1.193535 1.408964 1.830876 2.024129 1.303624 1.977343 1.401113 1.847050 2.403419 1.809498 2.394542 2.103936 2.048571 1.978762 1.872159 1.633348 1.863531 1.873578 2.899287 2.959540 1.958215 1.342166 2.124991 1.586985 1.540365 2.058258 1.974068 1.692337 2.082750 1.107777 1.632966 1.199796 1.200309 1.875111 1.387378 1.943004 1.362550 1.348223 1.545963 2.005682 1.626362 2.373257 2.151389 1.440253 1.469058 2.287530 2.361792 2.695709 1.671566 2.728070 2.627157 2.502413 2.551266 1.919997 3.361150 3.338326 2.534212 2.121626 2.120523 2.526142 2.150355 2.213036 2.694478 2.549851 3.134062 2.974906 2.821195 2.912727 2.770588 2.759544 2.633590 2.710599 2.727863 2.853166 2.843104 2.710541 2.908139 2.923861 2.688710 2.971956 3.044446 3.059736 3.644977 3.241165 3.048876 3.537228 3.667732 4.006896 4.255193 16.516224 16.517995 16.515975 16.582126 16.518024 16.578629 34.860221 34.908490 57.401542 57.400445 57.404212 57.399068 57.394309 57.391596 80.072736 80.073412 80.070231 80.068443 561.914320 562.020589 1.364919310504D+03 PT338.300S 2018-04-25T23:18:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N N C C C C C C H H H H 0.061256 0.036700 -0.284113 -0.002146 -0.027423 -0.620115 0.274892 0.193523 -0.163802 -0.233716 -0.278538 -0.197757 0.270681 0.275128 0.338750 0.356681 0.00000 -14.01681 -10.06099 -10.01278 -10.00310 -10.00078 -9.96848 -9.93899 -9.19882 -9.19025 -7.02503 -7.01622 -7.01064 -7.01011 -7.00241 -7.00159 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31.43589 31.50789 31.54148 217.69407 217.78561 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 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|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 -100.71989 -100.71125 -14.10937 -14.06310 -14.03089 -14.01681 -10.06099 -10.01278 -10.00310 -10.00078 -9.96848 -9.93899 -9.19882 -9.19025 -7.02503 -7.01622 -7.01064 -7.01011 -7.00241 -7.00159 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0.02752 0.00000 0.00003 0.06802 -0.13119 0.05735 -0.00559 -0.02086 0.00002 0.00005 -0.02693 0.08746 0.02838 0.00000 -0.16233 0.03671 0.00831 0.11712 -0.00001 0.01028 0.03267 -0.06170 0.00002 -0.11412 -0.04202 0.00004 -0.14379 0.11239 -0.00002 0.00000 0.07842 -0.00001 -0.03170 0.00713 0.12713 0.15684 0.07707 0.32739 0.07920 0.31750 0.22725 0.71249 -0.36476 0.11152 0.11081 -0.57082 -0.62573 0.01497 0.21759 -0.07212 -0.04225 -0.59684 0.34142 -0.03701 0.00000 0.00000 0.00466 -0.00307 0.00389 0.00662 0.00915 0.00061 0.00873 -0.00393 -0.00536 0.00029 0.00464 -0.00434 -0.00277 -0.01423 0.00312 0.00085 0.00157 0.00013 0.00002 0.00005 0.00045 0.00011 -0.00027 0.00001 -0.00046 0.00107 0.00057 0.00048 -0.00033 0.00028 0.00053 0.00139 0.00002 0.00000 0.00000 0.00002 0.00000 -0.00005 -0.00132 0.01127 0.00382 -0.01526 -0.00291 -0.00450 -0.00213 0.02058 -0.02920 -0.00861 0.00918 -0.00925 0.08163 -0.09232 0.00615 0.00000 -0.00865 0.02974 -0.00158 0.00000 -0.00604 0.00000 0.00000 0.00326 0.00000 -0.00457 0.00000 -0.03773 0.03965 0.00001 0.00001 -0.00001 0.00001 -0.13376 0.02768 0.00006 -0.56674 0.00026 1.46717 0.85966 -0.63279 -0.77183 0.35799 -0.40214 -0.22229 -0.15855 -0.00006 -0.64045 0.34709 -0.35509 -0.27285 -0.00007 0.00007 0.33439 -0.27571 0.05568 -0.05582 -0.22735 0.00013 0.00039 0.02917 0.39088 -0.36392 0.00006 -0.40883 0.27859 0.06228 -0.01681 -0.00003 0.28467 -0.13829 0.24966 -0.00001 -0.00934 -0.19627 0.00002 -0.16233 -0.45668 0.00004 -0.00003 -0.48419 0.00017 0.29345 -0.66915 -1.76448 -0.40138 -0.15463 -1.05136 0.30992 -1.28002 -0.00532 -1.29416 0.39031 0.05719 -0.45232 -0.17792 -0.40119 -0.06214 -0.30255 -0.24195 -0.14819 0.62499 -0.41146 0.14543 0.00000 0.00000 -0.00236 -0.00096 0.00014 -0.00075 -0.10491 0.00732 -0.03190 0.01761 0.03779 -0.01272 0.02464 0.02596 -0.02237 0.00890 0.00290 0.00966 -0.02200 0.00156 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74384 1.22400 0.97495 1.00932 1.09818 0.91027 1.78128 1.80338 1.80267 0.22872 0.22694 0.22757 0.65273 0.93509 0.91961 0.55031 0.94905 0.96489 0.74385 1.22400 0.97484 1.00998 1.09417 0.91645 1.78466 1.80044 1.80218 0.22861 0.22728 0.22780 0.69409 0.89613 0.91113 0.61155 0.89839 0.97035 1.15922 0.83098 0.83787 0.69688 0.98790 0.99810 1.10874 0.09516 0.13864 0.41428 1.15979 0.83028 0.88768 0.76810 0.89744 1.11100 0.90925 -0.10328 0.23641 0.29308 1.15957 0.83052 0.87402 0.70369 1.05622 0.99118 0.93606 0.14582 -0.00665 0.30533 1.15903 0.83139 0.81783 0.73841 1.00569 0.94814 1.20954 0.21239 0.17351 0.53093 1.17443 0.81411 0.78238 0.25654 0.93750 0.76969 0.84782 -0.06531 0.00247 0.20796 1.17433 0.81454 0.77934 0.16821 0.85886 0.86065 0.83615 0.17569 -0.02108 0.15935 1.17424 0.81433 0.74980 0.39918 0.76696 0.95461 0.90643 0.01286 0.10439 0.27347 1.17426 0.81420 0.74648 0.50768 0.87336 0.95871 0.82272 -0.06296 0.16389 0.22955 1.17439 0.81414 0.75364 0.60329 0.80475 0.88974 0.85861 -0.07158 0.17222 0.24231 1.17441 0.81421 0.75506 0.56750 0.82512 0.87494 0.83672 0.03191 0.06591 0.24548 0.50862 0.22681 0.50403 0.21416 0.48992 0.16630 0.48249 0.15823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N N C C C C C C H H H H -0.002825 -0.015890 -0.267775 0.010249 0.004236 -0.626860 0.272406 0.193966 -0.156264 -0.227904 -0.241506 -0.191267 0.264573 0.281807 0.343776 0.359279 0.00000 5.45259095e-02 2.18686630e+00 3.03585476e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1386 5.5585 0.0001 5.5602 -97.1234 -68.3814 -84.9203 5.1888 0.0011 -0.0001 -13.6484 15.0936 -1.4452 5.1888 0.0011 -0.0001 3.7188 88.1127 0.0016 -16.7321 26.9615 0.0000 -3.2267 7.4833 0.0032 -0.0028 -3304.5063 -649.2006 -88.2585 -45.5814 0.1272 -59.1363 0.0026 0.1249 -0.0055 -660.5558 -560.0396 -172.2087 -0.0017 0.0370 -20.4686 0 -1369.4110355 9.987E-9 3.545E-4 -10.1472564,11.2217513,-1.074495,3.8577762,0.000805,-0.0000979 C01 [X(C6H4Cl2N4)] 0.0545259 2.1868663 0.0000304 @ -0.000618021 0.000267017 0.000000335 0.000031491 -0.000135331 0.000000041 -0.000061297 -0.000144223 -0.000004254 0.000515326 0.000322308 0.000008812 -0.000382159 -0.000856660 -0.000001503 -0.000208215 -0.000401068 -0.000001637 -0.000295792 -0.000508244 -0.000003418 0.000475038 0.001058937 0.000006144 0.000712237 0.000525536 0.000007083 -0.000255574 -0.000043521 0.000000718 -0.000199933 -0.000811539 -0.000011501 0.000305322 0.000815269 -0.000001345 -0.000163099 -0.000092720 0.000000680 0.000058400 -0.000017299 0.000000227 -0.000061934 -0.000075433 0.000000008 0.000148209 0.000096971 -0.000000390 198.9969999999999 AuxInfo=1/0/N:10,9,12,11,7,8,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:16ClClNN2N2NC3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s3s5s6;s3;s7;s1s4s9;s2s5s10;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000275458 EM64L-G09RevD.01 25-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4Cl2N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.9969999999999 0 1 AuxInfo=1/0/N:10,9,12,11,7,8,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:16ClClNN2N2NC3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s3s5s6;s3;s7;s1s4s9;s2s5s10;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9039.inp" -scrdir="/scratch/" chk=000275458-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 000275458 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 14 14 14 14 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 2 0 0 0 0 0 0 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 (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| 0.001062 0.000353 0.006182 0.002002 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.449503e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 812.2715940273 144 328 144 51 51 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:10,9,12,11,7,8,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:16ClClNN2N2NC3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s3s5s6;s3;s7;s1s4s9;s2s5s10;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 7.968532 0.000000 3.958390 4.532992 0.000000 2.767705 5.306388 2.299082 0.000000 6.306165 2.699879 2.379331 4.151986 0.000000 5.846709 5.039388 2.385822 4.681813 2.348514 0.000000 3.888274 4.080575 1.442825 1.357051 2.814895 3.710764 0.000000 5.309273 3.962050 1.396108 3.605586 1.337382 1.373640 2.462524 0.000000 2.831310 5.923685 1.408118 2.324879 3.742049 3.022663 2.289953 2.569871 0.000000 5.246698 2.776562 2.457831 2.535551 2.448287 4.191597 1.423182 2.817973 3.624156 0.000000 1.787063 6.234357 2.214306 1.379627 4.528330 4.327232 2.170014 3.598792 1.398013 3.578646 0.000000 6.251479 1.815831 2.719187 3.710777 1.364191 3.591139 2.391632 2.328540 4.107902 1.392694 4.485946 0.000000 3.199742 6.707335 2.214735 3.380057 4.288376 2.925488 3.338021 2.980085 1.084470 4.610513 2.262052 4.907349 0.000000 5.631764 2.961856 3.452689 2.870264 3.439340 5.280380 2.182973 3.906740 4.472911 1.088883 4.138613 2.191999 5.513581 0.000000 5.451964 5.982775 2.629447 4.794386 3.283290 1.015297 4.065827 2.106995 2.755754 4.818179 4.148907 4.430759 2.310151 5.895310 0.000000 6.863714 5.031766 3.291883 5.585118 2.517564 1.017775 4.506479 2.047208 4.037331 4.744075 5.323374 3.875704 3.914810 5.813984 1.760364 0.000000 C6H4Cl2N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 198.9969999999999 AuxInfo=1/0/N:10,9,12,11,7,8,2,1,6,4,5,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,10.2,11.2/rA:16ClClNN2N2NC3C3C3C3C3C3HHHH/rB:;;;;;s3s4;s3s5s6;s3;s7;s1s4s9;s2s5s10;s9;s10;s6;s6;/rC:;;;;;;;;;;;;;;;; 1.6465250 0.3639258 0.2980490 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= 3916 NPrTT= 19568 LenC2= 3511 LenP2D= 12045. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.57D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 137 137 137 137 137 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1369.21406018538 -1369.16329114815 0.050769037227 -1369.36357874744 -0.200287599290 -1369.35347312887 0.010105618574 -1369.40738504058 -0.053911911706 -1369.41083778914 -0.003452748565 -1369.41101572837 -0.000177939230 -1369.41103954542 -0.000023817053 -1369.41104253721 -0.000002991786 -1369.41103640876 0.000006128446 -1369.41103598605 0.000000422716 -1369.41103631878 -0.000000332730 -1369.41103672103 -0.000000402249 -1369.41103674648 -0.000000025449 -1369.41103674749 -0.000000001019 -1369.41103674753 -0.000000000034 -1369.41103674756 -0.000000000033 -1369.41103674757 -0.000000000008 -1369.41103675 18 1.364919357143e+03 -4.857261020810e+03 1.310659032893e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109010. IVT= 82750 IEndB= 82750 NGot= 402653184 MDV= 348068415 LenX= 348068415 LenY= 348047238 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= 10440 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56031332. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 9.30D-15 1.96D-09 XBig12= 4.66D+02 1.14D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 9.30D-15 1.96D-09 XBig12= 1.23D+02 2.60D+00. 48 vectors produced by pass 2 Test12= 9.30D-15 1.96D-09 XBig12= 9.90D-01 1.81D-01. 48 vectors produced by pass 3 Test12= 9.30D-15 1.96D-09 XBig12= 1.71D-03 6.19D-03. 47 vectors produced by pass 4 Test12= 9.30D-15 1.96D-09 XBig12= 6.29D-07 8.85D-05. 13 vectors produced by pass 5 Test12= 9.30D-15 1.96D-09 XBig12= 9.23D-11 1.50D-06. 2 vectors produced by pass 6 Test12= 9.30D-15 1.96D-09 XBig12= 1.87D-14 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.460 3.260 117.547 -0.012 0.002 41.540 372.162 -0.030 260.917 -0.026 0.006 60.067 (Enter /mnt/data/applications/G09/g09/l716.exe) PT470S 2018-04-25T23:20:52.000+02:00 -100.71989 -100.71124 -14.10937 -14.06310 -14.03089 -14.01681 -10.06099 -10.01278 -10.00310 -10.00079 -9.96848 -9.93899 -9.19882 -9.19024 -7.02503 -7.01622 -7.01064 -7.01011 -7.00240 -7.00158 -0.99808 -0.93160 -0.87619 -0.84956 -0.79506 -0.78453 -0.73930 -0.69716 -0.62821 -0.61288 -0.57109 -0.54610 -0.51476 -0.49587 -0.47105 -0.45917 -0.45506 -0.42620 -0.40330 -0.38727 -0.37973 -0.35150 -0.31900 -0.28484 -0.28369 -0.27775 -0.26860 -0.25929 -0.25091 -0.24354 -0.20451 -0.07811 -0.06838 -0.02481 -0.01450 -0.00306 0.01430 0.05524 0.06135 0.08722 0.11606 0.12726 0.13310 0.14134 0.15781 0.18342 0.20815 0.21699 0.24103 0.26451 0.28020 0.28171 0.29636 0.29784 0.30152 0.32265 0.34111 0.34876 0.35313 0.36494 0.36615 0.36750 0.38977 0.41029 0.41308 0.43499 0.45405 0.48280 0.48793 0.51633 0.54496 0.55430 0.55946 0.58732 0.59475 0.60582 0.63079 0.65865 0.67914 0.68920 0.69430 0.69471 0.71628 0.73276 0.75040 0.76117 0.79337 0.80930 0.84784 0.88830 0.90350 0.94140 0.96794 0.98298 1.00173 1.07257 1.09195 1.16431 1.25061 1.28715 1.33351 1.34704 1.42586 1.48863 5.86401 5.86827 5.88169 5.88937 5.89146 5.90128 8.79199 8.87065 22.27838 22.36894 22.40823 22.49171 22.60629 22.66688 31.39741 31.43589 31.50789 31.54148 217.69408 217.78561 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl N N N N C C C C C C H H H H -0.002850 -0.015924 -0.267687 0.010260 0.004269 -0.626793 0.272380 0.193733 -0.156217 -0.227893 -0.241480 -0.191206 0.264567 0.281803 0.343765 0.359272 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl N N N N C C C C C C -0.002850 -0.015924 -0.267687 0.010260 0.004269 0.076244 0.272380 0.193733 0.108350 0.053910 -0.241480 -0.191206 0.00000 1.68274282e-01 2.18109160e+00 3.02128692e-05 1.88459813e+02 3.25992660e+00 1.17546612e+02 -1.17102920e-02 2.11964374e-03 4.15399232e+01 -9.5617 -0.0028 -0.0020 -0.0009 5.4403 6.2564 70.1873 135.0054 157.4555 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 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 70.1788 135.0034 157.4555 185.2342 234.9113 257.8697 280.7736 319.0619 350.3531 367.2464 425.7067 533.3254 537.7542 551.9296 593.3157 606.9584 630.8394 657.7937 672.0832 741.8553 779.0954 826.9314 873.0754 913.2729 962.0608 1090.4856 1131.8828 1147.6067 1213.3088 1266.8393 1280.0750 1351.4998 1425.4217 1455.1127 1478.7890 1552.8535 1593.6916 1638.5096 3223.4167 3260.4152 3561.4029 3712.5651 11.3667 4.4730 14.9040 6.6455 6.0913 4.4040 1.4709 19.2207 5.2995 4.3150 9.8359 1.1970 5.3019 6.5948 5.5058 1.7430 6.5111 3.1786 5.8878 7.6138 4.8445 1.4009 7.4556 8.9144 2.4661 2.0870 4.6031 1.6877 3.5691 4.4813 3.4679 5.1951 6.5898 5.9732 7.3005 3.7011 3.1246 2.1285 1.0948 1.1004 1.0458 1.1048 0.0330 0.0480 0.2177 0.1343 0.1980 0.1725 0.0683 1.1528 0.3833 0.3429 1.0502 0.2006 0.9033 1.1836 1.1419 0.3783 1.5267 0.8103 1.5669 2.4688 1.7325 0.5644 3.3484 4.3807 1.3448 1.4622 3.4746 1.3096 3.0957 4.2374 3.3480 5.5909 7.8887 7.4516 9.4063 5.2583 4.6758 3.3669 6.7022 6.8920 7.8149 8.9722 0.1286 1.2496 0.5890 6.9487 2.7420 0.5417 83.2688 1.3705 3.6521 33.9911 14.3904 161.6021 2.5389 2.5623 10.5037 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