Gaussian 09 GINC-KIMIK2075 CBGUSER 000250031 EM64L-G09RevD.01 10-Feb-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 172.1418 0 1 AuxInfo=1/0/N:11,9,10,13,5,6,12,4,7,14,3,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s1s7;s5;s6;s9s10;s8;s12;s2s13;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19078.inp" -scrdir="/scratch/" chk=000250031.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 000250031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 2 8 14 4 5 6 7 15 9 16 10 17 8 18 12 11 19 11 20 21 13 22 14 23 24 1.2921 1.3826 1.37 1.4711 1.4047 1.4064 1.3434 1.0993 1.3975 1.0886 1.3961 1.0894 1.4653 1.0932 1.4134 1.3981 1.0889 1.3993 1.0891 1.0884 1.3941 1.0885 1.4043 1.0889 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 4 4 5 3 3 7 3 3 9 3 3 10 4 4 8 1 1 7 5 5 11 6 6 11 9 9 10 8 8 13 12 12 14 2 2 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 14 5 6 6 7 15 15 9 16 16 10 17 17 8 18 18 7 12 12 11 19 19 11 20 20 10 21 21 13 22 22 14 23 23 13 24 24 121.57 121.2954 121.3097 119.1645 119.5227 123.5464 115.3136 121.137 120.0868 119.9863 119.923 120.0871 119.9454 119.9664 123.6065 121.3398 115.0513 118.8997 119.7845 121.3158 120.2097 119.8196 119.9707 120.2007 119.8561 119.943 119.8897 120.0879 120.0223 118.3938 120.6456 120.9606 118.099 121.1032 120.7978 120.8573 116.5762 122.5665 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 8 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 15 15 3 3 16 16 3 3 17 17 4 4 18 18 1 1 7 7 5 5 19 19 6 6 20 20 8 8 22 22 12 12 23 23 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 2 8 8 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 7 12 13 24 7 15 7 15 9 16 9 16 10 17 10 17 8 18 8 18 11 19 11 19 11 20 11 20 1 12 1 12 13 22 13 22 10 21 10 21 9 21 9 21 14 23 14 23 2 24 2 24 0.0016 -179.9693 -0.0395 0.028 -179.9855 40.9311 -139.6874 -139.7192 39.6623 179.6337 0.3518 0.2863 -178.9956 179.9842 0.3651 -0.6543 179.7266 179.6816 0.2698 0.3348 -179.0769 0.1922 -179.7685 179.4746 -0.4862 0.5453 -179.6228 -179.8357 -0.0038 -0.3113 179.76 179.1341 -0.7946 0.0471 -179.9211 179.9752 0.007 -0.3051 179.8486 179.6555 -0.1907 -0.0644 179.7819 -179.8961 -0.0498 -0.0186 179.997 179.9495 -0.0349 -0.0183 179.996 179.9662 -0.0195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 144 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4885 LenP2D= 16732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 1.01D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00354 0.01229 0.01743 0.01883 0.01936 0.01970 0.02039 0.02049 0.02059 0.02067 0.02078 0.02079 0.02102 0.02108 0.02112 0.02116 0.02120 0.02125 0.02180 0.02328 0.02867 0.15643 0.15998 0.16000 0.16000 0.16000 0.16001 0.16006 0.16016 0.16052 0.16391 0.20934 0.22000 0.22024 0.22175 0.22518 0.23054 0.23850 0.24841 0.25400 0.25975 0.33245 0.33801 0.34506 0.34534 0.34892 0.34921 0.34938 0.34959 0.34997 0.35012 0.35191 0.36734 0.39507 0.41515 0.41657 0.41923 0.44312 0.45215 0.45773 0.46012 0.47056 0.48252 0.49458 0.54092 0.58115 RFO step: Lambda=-1.25632576D-06. 1 2 3 0.00163070 0.00000240 0.00000000 0.00000118 0.00000071 0.00000071 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 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 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 2.58622 2.62626 2.59610 2.77560 2.69639 2.69414 2.58943 2.07619 2.66031 2.07057 2.66472 2.07268 2.77371 2.07556 2.69595 2.67827 2.07081 2.67218 2.07017 2.07029 2.64969 2.07011 2.67641 2.06777 2.06774 2.09314 2.08357 2.15636 2.06641 2.06042 2.22044 2.03592 2.02683 2.10849 2.09387 2.08082 2.11480 2.07584 2.09255 2.15593 2.11160 2.01566 2.05033 2.12107 2.11179 2.10118 2.09121 2.09080 2.09479 2.09258 2.09581 2.08669 2.09708 2.09941 2.06662 2.09580 2.12077 2.05160 2.12435 2.10723 2.15037 1.99994 2.13288 0.00009 -3.14145 -0.00104 0.00080 -3.14109 0.01049 -3.13112 -3.13291 0.00867 3.13993 -0.00098 0.00014 -3.14077 -3.14049 0.00177 -0.00060 -3.14153 -3.14038 0.00084 0.00123 -3.14074 0.00016 -3.14080 3.14107 0.00012 0.00077 -3.14140 -3.14149 -0.00047 0.00091 -3.13951 -3.14033 0.00244 0.00111 -3.14054 3.14148 -0.00017 0.00000 -3.14146 3.14096 -0.00050 -0.00046 3.14100 -3.14147 -0.00002 -0.00025 3.14114 3.14140 -0.00039 -0.00070 3.14122 3.14109 -0.00018 -0.00040 0.00041 0.00037 -0.00013 0.00006 0.00000 0.00022 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00020 0.00004 0.00000 0.00001 0.00001 0.00002 0.00023 -0.00001 -0.00021 0.00000 0.00000 0.00005 0.00000 -0.00004 0.00002 0.00001 -0.00006 0.00011 -0.00005 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00008 0.00006 -0.00007 -0.00005 0.00011 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 -0.00002 -0.00006 0.00008 0.00000 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00002 0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00039 0.00001 0.00006 0.00018 -0.00005 -0.00003 -0.00005 -0.00002 0.00007 0.00001 0.00002 0.00000 0.00006 0.00001 -0.00001 -0.00003 0.00001 0.00004 0.00001 0.00001 0.00008 0.00000 -0.00001 0.00001 -0.00001 0.00008 0.00009 -0.00020 0.00014 0.00006 -0.00021 0.00004 0.00016 0.00000 -0.00005 0.00005 -0.00006 0.00005 0.00001 0.00005 -0.00003 -0.00002 0.00006 -0.00006 0.00000 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00008 0.00009 -0.00001 0.00010 -0.00013 -0.00013 0.00001 0.00001 0.00004 -0.00054 -0.00029 -0.00087 -0.00050 -0.00066 -0.00017 -0.00032 0.00038 0.00045 0.00006 0.00014 -0.00025 -0.00028 0.00033 0.00029 0.00009 0.00013 0.00024 0.00028 0.00013 0.00011 0.00005 0.00003 0.00018 0.00018 0.00021 0.00021 0.00006 0.00005 0.00005 0.00004 0.00011 0.00012 0.00007 0.00008 -0.00021 -0.00023 -0.00019 -0.00021 0.00005 0.00002 0.00006 0.00003 -0.00009 -0.00009 -0.00005 -0.00006 -0.00096 0.00082 0.00074 -0.00028 0.00016 -0.00004 0.00035 -0.00004 0.00000 0.00002 0.00003 0.00003 -0.00018 -0.00001 -0.00046 0.00009 0.00000 -0.00001 0.00002 0.00004 0.00047 -0.00001 -0.00045 0.00002 -0.00003 0.00019 0.00001 0.00012 -0.00016 0.00004 0.00004 0.00033 -0.00036 -0.00005 0.00002 0.00003 0.00000 0.00001 -0.00001 -0.00004 -0.00024 0.00028 -0.00033 -0.00017 0.00050 -0.00002 -0.00008 0.00010 -0.00001 0.00007 -0.00006 0.00004 0.00013 -0.00018 -0.00002 0.00009 -0.00007 0.00011 -0.00017 0.00006 -0.00012 -0.00035 0.00047 -0.00033 -0.00168 0.00095 -0.00029 -0.00011 -0.00317 -0.00217 -0.00225 -0.00126 0.00072 0.00096 -0.00019 0.00004 -0.00039 -0.00088 0.00047 -0.00001 0.00062 0.00076 -0.00037 -0.00022 -0.00001 -0.00009 -0.00024 -0.00033 -0.00055 -0.00009 -0.00006 0.00040 0.00168 -0.00095 0.00154 -0.00108 -0.00094 -0.00105 0.00179 0.00167 -0.00006 0.00009 0.00002 0.00018 0.00034 0.00018 -0.00012 -0.00028 0.00032 0.00049 0.00043 0.00061 0.00029 0.00009 0.00012 -0.00008 -0.00135 0.00083 0.00080 -0.00010 0.00011 -0.00006 0.00030 -0.00006 0.00007 0.00003 0.00005 0.00003 -0.00012 -0.00001 -0.00047 0.00006 0.00001 0.00003 0.00003 0.00005 0.00055 -0.00001 -0.00045 0.00002 -0.00004 0.00027 0.00009 -0.00008 -0.00002 0.00010 -0.00017 0.00037 -0.00020 -0.00005 -0.00002 0.00008 -0.00006 0.00006 0.00000 0.00002 -0.00027 0.00026 -0.00028 -0.00022 0.00050 -0.00005 -0.00007 0.00012 0.00001 0.00005 -0.00006 0.00006 0.00012 -0.00017 -0.00004 0.00011 -0.00007 0.00010 -0.00016 0.00005 -0.00021 -0.00026 0.00046 -0.00023 -0.00181 0.00082 -0.00028 -0.00010 -0.00312 -0.00271 -0.00254 -0.00213 0.00021 0.00030 -0.00036 -0.00028 -0.00001 -0.00042 0.00054 0.00013 0.00037 0.00048 -0.00004 0.00007 0.00008 0.00004 0.00000 -0.00005 -0.00043 0.00002 -0.00001 0.00043 0.00185 -0.00077 0.00175 -0.00087 -0.00088 -0.00101 0.00184 0.00172 0.00004 0.00022 0.00009 0.00026 0.00013 -0.00005 -0.00031 -0.00049 0.00037 0.00051 0.00049 0.00063 0.00020 0.00001 0.00006 -0.00013 2.58487 2.62709 2.59690 2.77550 2.69650 2.69408 2.58973 2.07613 2.66038 2.07060 2.66477 2.07271 2.77359 2.07555 2.69547 2.67833 2.07082 2.67221 2.07020 2.07033 2.65024 2.07010 2.67596 2.06779 2.06770 2.09341 2.08366 2.15628 2.06639 2.06052 2.22027 2.03629 2.02663 2.10844 2.09385 2.08090 2.11474 2.07590 2.09255 2.15594 2.11132 2.01592 2.05005 2.12085 2.11229 2.10112 2.09114 2.09092 2.09480 2.09263 2.09575 2.08675 2.09720 2.09924 2.06659 2.09591 2.12069 2.05171 2.12420 2.10728 2.15016 1.99968 2.13334 -0.00014 3.13992 -0.00022 0.00051 -3.14119 0.00737 -3.13383 -3.13545 0.00653 3.14014 -0.00068 -0.00023 -3.14105 -3.14050 0.00135 -0.00007 -3.14141 -3.14001 0.00132 0.00119 -3.14067 0.00024 -3.14076 3.14107 0.00007 0.00035 -3.14138 -3.14150 -0.00005 0.00276 -3.14027 -3.13858 0.00157 0.00023 -3.14155 -3.13986 0.00154 0.00004 -3.14124 3.14105 -0.00024 -0.00033 3.14095 3.14140 -0.00051 0.00011 -3.14153 -3.14129 0.00025 -0.00049 3.14122 3.14115 -0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000414 0.000081 0.007862 0.001631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.230772e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 3 3 3 4 4 5 5 6 6 7 7 8 9 9 10 10 11 12 12 13 13 14 2 8 14 4 5 6 7 15 9 16 10 17 8 18 12 11 19 11 20 21 13 22 14 23 24 1.3686 1.3898 1.3738 1.4688 1.4269 1.4257 1.3703 1.0987 1.4078 1.0957 1.4101 1.0968 1.4678 1.0983 1.4266 1.4173 1.0958 1.4141 1.0955 1.0955 1.4022 1.0955 1.4163 1.0942 1.0942 -DE/DX = -0.0004|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 2 1 4 4 5 3 3 7 3 3 9 3 3 10 4 4 8 1 1 7 5 5 11 6 6 11 9 9 10 8 8 13 12 12 14 2 2 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 8 14 5 6 6 7 15 15 9 16 16 10 17 17 8 18 18 7 12 12 11 19 19 11 20 20 10 21 21 13 22 22 14 23 23 13 24 24 119.9279 119.3796 123.5501 118.3967 118.0531 127.2218 116.6495 116.1287 120.8078 119.9697 119.2224 121.169 118.9369 119.8941 123.5255 120.9857 115.4889 117.475 121.5285 120.9965 120.3886 119.8174 119.7939 120.0228 119.896 120.0811 119.5586 120.1538 120.2876 118.4087 120.0804 121.5109 117.5482 121.7165 120.7353 123.207 114.5879 122.2051 -DE/DX = 0.0|-DE/DX = 0.0|-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|-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 = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 8 2 2 1 1 5 5 6 6 4 4 6 6 4 4 5 5 3 3 15 15 3 3 16 16 3 3 17 17 4 4 18 18 1 1 7 7 5 5 19 19 6 6 20 20 8 8 22 22 12 12 23 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 2 8 8 14 14 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 7 12 13 24 7 15 7 15 9 16 9 16 10 17 10 17 8 18 8 18 11 19 11 19 11 20 11 20 1 12 1 12 13 22 13 22 10 21 10 21 9 21 9 21 14 23 14 23 2 24 2 0.005 180.0082 -0.0597 0.0456 -179.9714 0.601 -179.3998 -179.5025 0.4966 179.9047 -0.0562 0.0079 -179.953 -179.9367 0.1012 -0.0346 -179.9966 -179.9303 0.048 0.0706 -179.9512 0.009 -179.9545 179.9702 0.0067 0.0441 -179.9889 -179.9942 -0.0272 0.0519 -179.8806 -179.9275 0.14 0.0638 -179.9398 -180.0064 -0.01 0.0 -179.9922 179.9636 -0.0287 -0.0263 179.966 180.0068 -0.001 -0.0146 -180.0257 -180.0109 -0.0221 -0.0399 179.9785 179.9712 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 172.1418 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138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.15988 0.83004 0.90361 0.77876 0.98232 1.04713 0.85619 0.07276 0.21038 0.25588 1.15992 0.83009 0.90960 0.76860 0.88986 1.13917 0.84865 -0.06781 0.28890 0.27061 1.17435 0.81391 0.75899 0.40070 0.91697 0.91059 0.78811 -0.13681 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0.51909 0.24626 0.51661 0.23921 0.51535 0.24082 0.51352 0.23366 -0.4873 3.7695 1.4269 4.0599 -64.4241 -78.0610 -85.6783 12.1151 3.6575 -2.5881 11.6304 -2.0065 -9.6239 12.1151 3.6575 -2.5881 25.7178 9.9465 3.7517 -21.3973 38.2667 21.8349 4.9290 -1.1944 8.9956 7.9066 -4221.3662 -517.9381 -161.5548 120.8019 20.9740 52.9955 -14.0033 3.2422 -1.7306 -912.6283 -937.2517 -116.3027 -38.8300 27.2683 4.7667 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,10,13,5,6,12,4,7,14,3,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s1s7;s5;s6;s9s10;s8;s12;s2s13;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.368567 0.000000 4.331502 5.699075 0.000000 2.867209 4.235718 1.468783 0.000000 5.316959 6.669501 1.426870 2.551429 0.000000 5.095679 6.415681 1.425679 2.486282 2.445792 0.000000 2.442957 3.708461 2.543589 1.370270 3.087822 3.788785 0.000000 1.389756 2.387933 3.892126 2.500739 4.555059 4.978213 1.467784 0.000000 6.665530 8.027977 2.464821 3.831431 1.407773 2.818785 4.492528 5.958461 0.000000 6.494197 7.821928 2.470213 3.793208 2.827034 1.410109 5.004544 6.291763 2.446537 0.000000 7.176518 8.540677 2.855509 4.323227 2.451347 2.446081 5.293687 6.710628 1.417278 1.414056 0.000000 2.457697 2.818726 5.062799 3.788358 5.451879 6.269690 2.519210 1.426633 6.849770 7.520644 7.775717 0.000000 2.820876 2.454467 6.299442 4.930367 6.807137 7.407096 3.785202 2.429958 8.211724 8.719015 9.078691 1.402154 0.000000 2.367500 1.373797 6.519050 5.061098 7.287047 7.420664 4.202712 2.735916 8.686946 8.802796 9.370964 2.410153 1.416298 0.000000 2.464666 3.763777 2.193630 1.098674 3.503851 2.653602 2.100171 2.675318 4.658393 4.062342 4.888116 4.093733 5.004046 4.821650 0.000000 5.229588 6.520639 2.190549 2.799494 1.095700 3.444841 2.812815 4.228498 2.165290 3.922647 3.438159 4.874476 6.270073 6.940072 3.879285 0.000000 4.801646 6.030679 2.179162 2.675583 3.439147 1.096814 4.045431 4.988415 3.915597 2.175564 3.439461 6.373008 7.364628 7.168935 2.371085 4.352634 0.000000 3.407773 4.561385 2.833379 2.152588 2.832733 4.232976 1.098341 2.179049 4.202762 5.253492 5.246700 2.685131 4.079327 4.804889 3.093781 2.190835 4.721724 0.000000 7.476498 8.820024 3.455007 4.719536 2.171823 3.914612 5.170995 6.630387 1.095827 3.439315 2.180120 7.359981 8.752699 9.363975 5.629368 2.487587 5.011424 4.674925 0.000000 7.198524 8.479391 3.459017 4.660304 3.922516 2.174489 5.943997 7.151962 3.441454 1.095487 2.180029 8.439354 9.580020 9.549044 4.733932 5.018134 2.502781 6.282209 4.347284 0.000000 8.270150 9.633308 3.951054 5.418704 3.442933 3.440321 6.372928 7.798772 2.183762 2.182292 1.095549 8.839686 10.155642 10.465523 5.962407 4.339250 4.346236 6.270899 2.512098 2.515673 0.000000 3.442495 3.913674 5.182702 4.117236 5.278110 6.510749 2.749142 2.191328 6.623845 7.645975 7.700114 1.095457 2.184416 3.421994 4.665295 4.517580 6.788129 2.453415 6.981708 8.636520 8.720267 0.000000 3.914445 3.436485 7.238651 5.919853 7.619986 8.405732 4.697386 3.439775 9.009453 9.686475 9.960495 2.185523 1.094214 2.187980 6.066797 6.977925 8.415672 4.813446 9.463063 10.580056 11.021943 2.549956 0.000000 3.322317 2.082195 7.571859 6.106872 8.374026 8.416486 5.292846 3.827558 9.771367 9.811122 10.427039 3.422911 2.203413 1.094203 5.784531 8.034017 8.093774 5.893904 10.457118 10.517669 11.522461 4.362603 2.558720 0.000000 2.6733498 0.2634787 0.2398421 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= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5460 NPrTT= 28290 LenC2= 4856 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.91D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.772776459128 -571.829418676892 -0.056642217764 -571.901525452213 -0.072106775321 -571.621275858315 0.280249593898 -571.906241271691 -0.284965413376 -571.937577551229 -0.031336279538 -571.938148400812 -0.000570849582 -571.938213731056 -0.000065330245 -571.938221425488 -0.000007694432 -571.938236494853 -0.000015069364 -571.938236122790 0.000000372062 -571.938236759111 -0.000000636321 -571.938236777439 -0.000000018327 -571.938236798352 -0.000000020913 -571.938236798830 -0.000000000479 -571.938236798848 -0.000000000018 -571.938236798861 -0.000000000013 -571.938236799 17 5.696629485947e+02 -2.806270259077e+03 9.261067593424e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.91717424e-01 1.48303161e+00 5.61402628e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.060702383 0.000473127 -0.000108702 0.056023210 -0.024934370 -0.008829555 0.013581185 -0.003218332 -0.001176514 -0.019837882 -0.015575578 -0.004903305 0.000503731 0.008243846 -0.000045135 -0.000706564 -0.007308349 -0.000914858 0.022963288 0.008740307 0.000316992 0.000164524 0.008581707 0.002582217 -0.002221862 0.010212167 -0.002536524 -0.005644517 -0.008417822 0.004076255 -0.011109927 0.001123419 0.001116033 -0.006753820 0.003944264 0.001549721 0.011286781 0.002935963 0.001234935 0.003378475 0.006012830 0.002182339 0.006004053 0.001540860 0.003694928 0.003179928 0.002727555 -0.002424942 0.002555920 -0.003700481 0.000878031 -0.003024963 0.002244180 0.001463111 -0.002046246 0.004008432 -0.001600049 -0.002736660 -0.003243805 0.001619913 -0.004967487 0.000643797 0.000049194 -0.001973383 0.004170866 0.001505200 0.002907199 0.002589704 0.000967896 -0.000822601 -0.001794289 -0.000697181 0.060702383 0.011800757 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -571.949310704239 -571.949665886679 -0.000355182440 -571.949662311248 0.000003575430 -571.949670066359 -0.000007755111 -571.949672956929 -0.000002890570 -571.949669666032 0.000003290897 -571.949669832385 -0.000000166353 -571.949669774452 0.000000057933 -571.949669865268 -0.000000090816 -571.949669868720 -0.000000003452 -571.949669868850 -0.000000000130 -571.949669868910 -0.000000000060 -571.949669868905 0.000000000005 -571.949669869 13 5.690409874786e+02 -2.788994178149e+03 9.178521036414e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137518. IVT= 97318 IEndB= 97318 NGot= 402653184 MDV= 319602227 LenX= 319602227 LenY= 319576186 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= 12880 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 V V V V V V V V V V V V V V V V V V V -14.036132 -14.031306 -9.960188 -9.946906 -9.941196 -9.938804 -9.925504 -9.916234 -9.915770 -9.915544 -9.915203 -9.914755 -9.913739 -9.913107 -0.933215 -0.788365 -0.772114 -0.753672 -0.719216 -0.683121 -0.668469 -0.611156 -0.597253 -0.562185 -0.548791 -0.514210 -0.477427 -0.471954 -0.454111 -0.436732 -0.417374 -0.402209 -0.393726 -0.384000 -0.380141 -0.378003 -0.362614 -0.341066 -0.337993 -0.312881 -0.303449 -0.299749 -0.280136 -0.260086 -0.257342 -0.234698 -0.201641 -0.182838 -0.102758 -0.087199 -0.046078 -0.039666 0.011896 0.071408 0.082439 0.085745 0.103764 0.104149 0.108283 0.122644 0.126163 0.133321 0.134444 0.158137 0.165200 0.183888 0.191385 0.200623 0.208201 0.220485 0.230040 0.238814 0.252752 0.255327 0.263659 0.267137 0.267473 0.289767 0.292507 0.295375 0.309987 0.322019 0.325998 0.335737 0.347300 0.348194 0.351744 0.355974 0.358988 0.371293 0.381937 0.383598 0.391422 0.399983 0.402161 0.405225 0.424090 0.430529 0.442032 0.448834 0.454603 0.462931 0.480161 0.484280 0.498834 0.515195 0.542874 0.553535 0.555665 0.571025 0.586295 0.608068 0.615187 0.637643 0.645139 0.659924 0.660808 0.684013 0.702741 0.725171 0.767677 0.842617 0.871093 0.880838 0.889315 0.907890 0.913605 0.936015 0.941263 0.972735 0.980905 1.034958 1.060276 1.113881 1.136227 1.141536 1.160076 1.192904 1.242705 1.288898 1.291992 1.349468 1.382812 1.448225 1.477444 1.501861 22.257713 22.402148 22.474067 22.509726 22.545958 22.556054 22.604692 22.659584 22.684091 22.707695 22.756039 22.781500 31.440534 31.542602 22.047543 22.046480 15.954218 15.954742 15.955099 15.954319 15.954972 15.952686 15.954790 15.955918 15.955477 15.955036 15.955571 15.954916 1.950765 1.511813 1.769052 1.727497 1.642674 1.604507 1.695940 1.649691 1.672637 1.493023 1.521979 1.412494 1.169470 1.083666 1.393244 1.357242 1.402726 1.372215 1.326252 1.154512 1.197832 1.345735 1.457077 0.942610 1.275505 1.457155 1.366967 1.144870 1.320822 1.177195 1.783683 1.133314 1.296008 2.158552 1.498495 1.704671 1.385880 1.523945 1.565965 1.892763 1.166329 1.261461 1.219632 1.654962 1.623069 1.282868 1.164481 1.284498 1.164373 1.550633 1.364461 1.361648 1.419013 1.523626 1.365844 1.260862 1.185218 1.371371 1.294218 1.364509 1.377895 1.291334 1.380080 1.415547 1.326415 1.648868 1.483580 1.670322 1.329203 1.584012 1.387477 1.660019 2.121549 1.461725 1.859985 1.629054 1.482390 2.093023 2.019794 1.954331 1.501534 2.324702 2.018832 2.054148 2.326883 1.556933 2.002388 1.843176 1.519540 1.506538 2.186704 2.239192 2.726671 2.666956 1.982912 2.476925 2.455009 2.677921 2.119725 2.573859 1.961709 1.978327 2.440241 2.139914 2.509084 2.565390 2.335718 2.196522 2.793552 2.770838 2.619446 2.795998 2.803392 2.819983 2.849346 2.964079 2.947017 3.060620 2.871753 2.623227 2.777006 2.718033 2.663659 2.685938 2.805213 2.685497 3.302842 2.887319 3.305649 3.042361 2.963430 3.679738 57.411659 57.407151 57.408932 57.409162 57.405504 57.400249 57.397915 57.394699 57.395896 57.388465 57.390774 57.385004 80.091287 80.045342 5.690409874786D+02 PT874.700S 2018-02-10T22:59:20.000+01:00 Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.096955 -0.037582 0.406448 -0.280911 -0.400686 -0.398752 -0.283785 0.153805 -0.234469 -0.228458 -0.239407 -0.289524 -0.191705 -0.335624 0.282854 0.248998 0.248698 0.237804 0.231180 0.232604 0.234649 0.244175 0.243828 0.252816 0.00000 -9.93880 -9.92550 -9.91623 -9.91577 -9.91554 -9.91520 -9.91475 -9.91374 -9.91311 -0.93321 -0.78836 -0.77211 -0.75367 -0.71922 -0.68312 -0.66847 -0.61116 -0.59725 -0.56219 -0.54879 -0.51421 -0.47743 -0.47195 -0.45411 -0.43673 -0.41737 -0.40221 -0.39373 -0.38400 -0.38014 -0.37800 -0.36261 -0.34107 -0.33799 -0.31288 -0.30345 -0.29975 -0.28014 -0.26009 -0.25734 -0.23470 -0.20164 -0.18284 -0.10276 -0.08720 -0.04608 -0.03967 0.01190 0.07141 0.08244 0.08574 0.10376 0.10415 0.10828 0.12264 0.12616 0.13332 0.13444 0.15814 0.16520 0.18389 0.19138 0.20062 0.20820 0.22049 0.23004 0.23881 0.25275 0.25533 0.26366 0.26714 0.26747 0.28977 0.29251 0.29537 0.30999 0.32202 0.32600 0.33574 0.34730 0.34819 0.35174 0.35597 0.35899 0.37129 0.38194 0.38360 0.39142 0.39998 0.40216 0.40523 0.42409 0.43053 0.44203 0.44883 0.45460 0.46293 0.48016 0.48428 0.49883 0.51519 0.54287 0.55353 0.55567 0.57103 0.58630 0.60807 0.61519 0.63764 0.64514 0.65992 0.66081 0.68401 0.70274 0.72517 0.76768 0.84262 0.87109 0.88084 0.88932 0.90789 0.91361 0.93601 0.94126 0.97273 0.98091 1.03496 1.06028 1.11388 1.13623 1.14154 1.16008 1.19290 1.24270 1.28890 1.29199 1.34947 1.38281 1.44823 1.47744 1.50186 22.25771 22.40215 22.47407 22.50973 22.54596 22.55605 22.60469 22.65958 22.68409 22.70769 22.75604 22.78150 31.44053 31.54260 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -14.03613 -14.03131 -9.96019 -9.94691 -9.94120 -9.93880 -9.92550 -9.91623 -9.91577 -9.91554 -9.91520 -9.91475 -9.91374 -9.91311 -0.93321 -0.78836 -0.77211 -0.75367 -0.71922 -0.68312 -0.66847 -0.61116 -0.59725 -0.56219 -0.54879 -0.51421 -0.47743 -0.47195 -0.45411 -0.43673 -0.41737 -0.40221 -0.39373 -0.38400 -0.38014 -0.37800 -0.36261 -0.34107 -0.33799 -0.31288 -0.30345 -0.29975 -0.28014 -0.26009 -0.25734 -0.23470 -0.20164 -0.18284 -0.10276 -0.08720 -0.04608 -0.03967 0.01190 0.07141 0.08244 0.08574 0.10376 0.10415 0.10828 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.16005 0.82991 0.91050 0.82272 0.95680 1.04511 0.82090 0.11466 0.19429 0.27575 1.16011 0.82994 0.91992 0.80063 0.85893 1.15720 0.79605 -0.04069 0.29384 0.27775 1.17438 0.81394 0.75854 0.41556 0.91207 0.91827 0.76834 -0.13007 -0.32027 0.21282 1.17442 0.81390 0.75772 0.57090 0.91579 0.96539 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Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.130695 -0.053681 0.476414 -0.287983 -0.377767 -0.388538 -0.298443 0.170300 -0.235719 -0.236498 -0.237637 -0.273070 -0.186800 -0.319450 0.283685 0.223246 0.238191 0.213610 0.227092 0.230265 0.231694 0.238786 0.242118 0.250880 0.00000 -2.51538656e-01 1.60849950e+00 -5.23912868e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6393 4.0884 -0.1332 4.1402 -61.9370 -77.2729 -87.5210 13.1613 -0.1932 -0.1493 13.6399 -1.6959 -11.9440 13.1613 -0.1932 -0.1493 24.2348 17.5029 -9.7108 -26.1368 39.0016 -3.6343 9.4388 -3.7859 -4.0570 2.4154 -4266.4039 -576.9142 -97.8968 141.3874 -16.0544 73.5685 8.1116 -24.6192 10.0048 -928.6418 -972.2203 -128.5135 0.6264 -11.0941 -5.8910 0 -571.9496699 6.473E-9 1.802E-4 10.1409545,-1.2608509,-8.8801036,9.7850737,-0.1436628,-0.1110135 C01 [X(C12H10N2)] -0.2515387 1.6084995 -0.0523913 @ 0.000508505 -0.000480348 -0.000021746 -0.000633323 -0.000196351 -0.000026550 0.000146094 -0.000047850 -0.000071138 -0.000380876 -0.000180765 0.000036537 -0.000024797 0.000079945 0.000060897 0.000013900 0.000007740 0.000027674 0.000262073 0.000074916 -0.000112772 -0.000032080 0.000647238 0.000157520 -0.000007809 0.000013943 -0.000002912 -0.000010070 -0.000011811 -0.000032274 0.000001946 -0.000002942 0.000014717 -0.000322150 -0.000113157 -0.000028668 0.000224843 -0.000297521 -0.000012731 0.000266740 0.000553927 -0.000017570 0.000066681 0.000035296 0.000028679 0.000028822 0.000003482 -0.000030454 0.000004602 -0.000009944 -0.000016807 -0.000069117 -0.000007436 0.000024467 0.000011837 0.000008166 0.000008713 -0.000013656 -0.000003358 0.000004466 -0.000017841 -0.000020416 0.000000945 0.000009134 -0.000003433 -0.000005557 -0.000007311 0.000014444 0.000011172 -0.000026146 -0.000063766 0.000003393 172.1418 AuxInfo=1/0/N:11,9,10,13,5,6,12,4,7,14,3,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s1s7;s5;s6;s9s10;s8;s12;s2s13;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000250031 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.1418 0 1 AuxInfo=1/0/N:11,9,10,13,5,6,12,4,7,14,3,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s1s7;s5;s6;s9s10;s8;s12;s2s13;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19560.inp" -scrdir="/scratch/" chk=000250031-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 000250031 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000649 0.000180 0.029611 0.008878 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.906496e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 730.1514067173 160 376 160 48 48 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 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,10,13,5,6,12,4,7,14,3,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s1s7;s5;s6;s9s10;s8;s12;s2s13;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.368567 0.000000 4.331503 5.699076 0.000000 2.867209 4.235719 1.468783 0.000000 5.316960 6.669501 1.426869 2.551429 0.000000 5.095679 6.415682 1.425679 2.486282 2.445792 0.000000 2.442957 3.708461 2.543590 1.370270 3.087823 3.788785 0.000000 1.389756 2.387933 3.892126 2.500739 4.555059 4.978213 1.467784 0.000000 6.665530 8.027977 2.464821 3.831431 1.407773 2.818785 4.492528 5.958461 0.000000 6.494197 7.821929 2.470212 3.793207 2.827034 1.410109 5.004544 6.291763 2.446537 0.000000 7.176519 8.540678 2.855508 4.323227 2.451347 2.446081 5.293687 6.710628 1.417279 1.414056 0.000000 2.457697 2.818727 5.062799 3.788358 5.451879 6.269691 2.519210 1.426634 6.849770 7.520644 7.775717 0.000000 2.820876 2.454468 6.299442 4.930368 6.807137 7.407097 3.785201 2.429958 8.211724 8.719015 9.078691 1.402154 0.000000 2.367500 1.373797 6.519050 5.061098 7.287048 7.420664 4.202711 2.735916 8.686947 8.802796 9.370964 2.410153 1.416298 0.000000 2.464666 3.763778 2.193630 1.098674 3.503851 2.653602 2.100170 2.675318 4.658392 4.062341 4.888115 4.093734 5.004046 4.821651 0.000000 5.229588 6.520639 2.190549 2.799494 1.095700 3.444841 2.812815 4.228498 2.165290 3.922647 3.438159 4.874476 6.270072 6.940072 3.879285 0.000000 4.801646 6.030679 2.179162 2.675583 3.439147 1.096814 4.045431 4.988415 3.915597 2.175564 3.439460 6.373008 7.364628 7.168935 2.371085 4.352634 0.000000 3.407773 4.561386 2.833379 2.152588 2.832733 4.232977 1.098341 2.179049 4.202762 5.253492 5.246700 2.685131 4.079326 4.804889 3.093782 2.190835 4.721724 0.000000 7.476498 8.820024 3.455006 4.719535 2.171823 3.914611 5.170995 6.630387 1.095827 3.439315 2.180120 7.359981 8.752698 9.363975 5.629367 2.487587 5.011424 4.674925 0.000000 7.198524 8.479391 3.459016 4.660303 3.922515 2.174488 5.943997 7.151961 3.441454 1.095487 2.180028 8.439354 9.580019 9.549044 4.733931 5.018134 2.502780 6.282208 4.347284 0.000000 8.270150 9.633309 3.951053 5.418704 3.442932 3.440321 6.372929 7.798772 2.183762 2.182292 1.095549 8.839686 10.155642 10.465523 5.962406 4.339250 4.346235 6.270899 2.512098 2.515673 0.000000 3.442495 3.913675 5.182702 4.117236 5.278111 6.510749 2.749142 2.191328 6.623844 7.645975 7.700114 1.095457 2.184416 3.421994 4.665296 4.517580 6.788129 2.453415 6.981708 8.636519 8.720267 0.000000 3.914445 3.436485 7.238652 5.919854 7.619986 8.405733 4.697386 3.439776 9.009453 9.686475 9.960495 2.185523 1.094215 2.187980 6.066798 6.977925 8.415672 4.813446 9.463063 10.580056 11.021943 2.549956 0.000000 3.322316 2.082195 7.571859 6.106872 8.374026 8.416486 5.292845 3.827558 9.771367 9.811122 10.427039 3.422910 2.203412 1.094202 5.784531 8.034017 8.093774 5.893903 10.457117 10.517668 11.522461 4.362602 2.558720 0.000000 C12H10N2 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 0 0 0 0 0 172.1418 AuxInfo=1/0/N:11,9,10,13,5,6,12,4,7,14,3,8,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2/rA:24N2N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;s3;s3;s3;s4;s1s7;s5;s6;s9s10;s8;s12;s2s13;s4;s5;s6;s7;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.6733495 0.2634787 0.2398421 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= 5460 NPrTT= 28290 LenC2= 4856 LenP2D= 16652. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 9.91D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 157 157 157 157 157 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -571.794380547621 -571.833840757542 -0.039460209921 -571.888732694670 -0.054891937128 -571.716090375453 0.172642319217 -571.936840068465 -0.220749693012 -571.947854278277 -0.011014209812 -571.949484579481 -0.001630301203 -571.949665858530 -0.000181279049 -571.949679340670 -0.000013482140 -571.949671723191 0.000007617479 -571.949670251424 0.000001471767 -571.949672188381 -0.000001936956 -571.949672190716 -0.000000002335 -571.949672216045 -0.000000025329 -571.949672218787 -0.000000002742 -571.949672218898 -0.000000000111 -571.949672218916 -0.000000000018 -571.949672218919 -0.000000000003 -571.949672219 18 5.690409784836e+02 -2.788994126551e+03 9.178520691310e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 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= 12880 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047450. 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.17D-15 1.33D-09 XBig12= 1.12D+03 2.82D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.17D-15 1.33D-09 XBig12= 1.29D+02 2.49D+00. 72 vectors produced by pass 2 Test12= 7.17D-15 1.33D-09 XBig12= 7.81D-01 9.86D-02. 72 vectors produced by pass 3 Test12= 7.17D-15 1.33D-09 XBig12= 5.54D-04 2.28D-03. 57 vectors produced by pass 4 Test12= 7.17D-15 1.33D-09 XBig12= 7.01D-08 2.91D-05. 10 vectors produced by pass 5 Test12= 7.17D-15 1.33D-09 XBig12= 5.92D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 7.17D-15 1.33D-09 XBig12= 8.64D-16 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 357 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 314.113 7.414 137.531 0.016 -0.015 55.378 607.139 28.571 315.641 0.064 0.075 82.537 (Enter /mnt/data/applications/G09/g09/l716.exe) PT842.900S 2018-02-10T23:02:58.000+01:00 -14.03613 -14.03131 -9.96019 -9.94691 -9.94120 -9.93881 -9.92550 -9.91624 -9.91577 -9.91554 -9.91520 -9.91475 -9.91374 -9.91311 -0.93322 -0.78836 -0.77211 -0.75367 -0.71922 -0.68312 -0.66847 -0.61116 -0.59725 -0.56219 -0.54879 -0.51421 -0.47743 -0.47195 -0.45411 -0.43673 -0.41737 -0.40221 -0.39373 -0.38400 -0.38014 -0.37800 -0.36261 -0.34107 -0.33799 -0.31288 -0.30345 -0.29975 -0.28014 -0.26009 -0.25734 -0.23470 -0.20164 -0.18284 -0.10276 -0.08720 -0.04608 -0.03967 0.01189 0.07141 0.08243 0.08574 0.10376 0.10415 0.10828 0.12264 0.12616 0.13332 0.13444 0.15814 0.16520 0.18388 0.19138 0.20062 0.20820 0.22048 0.23004 0.23881 0.25274 0.25532 0.26366 0.26713 0.26747 0.28976 0.29250 0.29537 0.30998 0.32201 0.32600 0.33574 0.34730 0.34819 0.35174 0.35597 0.35898 0.37129 0.38193 0.38360 0.39142 0.39998 0.40216 0.40522 0.42409 0.43052 0.44203 0.44883 0.45460 0.46293 0.48016 0.48427 0.49883 0.51519 0.54288 0.55354 0.55566 0.57102 0.58629 0.60807 0.61519 0.63764 0.64514 0.65993 0.66081 0.68401 0.70274 0.72517 0.76767 0.84262 0.87109 0.88084 0.88932 0.90788 0.91360 0.93601 0.94126 0.97274 0.98091 1.03495 1.06028 1.11388 1.13623 1.14154 1.16008 1.19290 1.24270 1.28890 1.29199 1.34947 1.38281 1.44822 1.47744 1.50186 22.25771 22.40215 22.47407 22.50973 22.54596 22.55605 22.60469 22.65958 22.68409 22.70769 22.75604 22.78150 31.44053 31.54260 1-A. Mulliken charges: 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 N N C C C C C C C C C C C C H H H H H H H H H H -0.130687 -0.053675 0.476431 -0.287991 -0.377766 -0.388543 -0.298453 0.170279 -0.235717 -0.236500 -0.237643 -0.273066 -0.186797 -0.319455 0.283690 0.223239 0.238195 0.213618 0.227091 0.230264 0.231696 0.238790 0.242120 0.250880 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N C C C C C C C C C C C C -0.130687 -0.053675 0.476431 -0.004300 -0.154527 -0.150347 -0.084835 0.170279 -0.008627 -0.006236 -0.005947 -0.034276 0.055323 -0.068575 0.00000 -2.52518253e-01 1.60917595e+00 8.88638004e-03 3.14112747e+02 7.41373693e+00 1.37531217e+02 1.63758894e-02 -1.46830049e-02 5.53778892e+01 0.0001 0.0004 0.0008 2.5437 8.8828 9.8445 35.3407 59.2078 77.3413 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.1202 59.1390 77.3369 109.5832 192.6752 219.7087 273.2642 285.2431 353.5734 402.1495 467.1601 470.8334 535.9582 550.8762 615.1204 620.7660 655.1518 693.7016 742.9491 764.5891 805.9787 814.2340 845.8023 853.9438 884.4732 919.9657 925.4793 977.9893 982.8367 988.2818 989.5071 995.3804 1014.9290 1015.4693 1025.9303 1080.8534 1084.9901 1126.1151 1173.4612 1186.7433 1191.4708 1206.9979 1228.5328 1298.9544 1313.2566 1335.5082 1357.5471 1385.5421 1404.7613 1441.2384 1485.1193 1514.0217 1561.8460 1581.6049 1610.3381 1644.6198 3103.7113 3117.0821 3123.9484 3127.4520 3133.2157 3140.3644 3150.5285 3153.1349 3166.7044 3173.3796 4.3222 4.9901 4.9351 3.9679 6.4538 2.4228 3.5614 5.2890 4.0801 2.7575 3.0475 4.4307 3.6923 6.9348 6.5749 7.9441 6.0967 1.7222 2.4089 1.5544 1.8752 5.9984 1.2794 4.4429 1.6784 1.4467 1.4929 1.3868 6.5980 6.1851 1.3709 1.3119 1.2092 3.2486 2.1895 2.1202 1.9247 2.3688 1.0677 1.3581 1.1856 2.7154 1.3778 2.0433 1.7457 1.3225 2.2508 5.0394 2.1924 2.3263 2.3300 4.3444 5.6877 5.6703 5.9476 5.6426 1.0928 1.0872 1.0852 1.0873 1.0892 1.0916 1.0964 1.0919 1.1016 1.1006 0.0031 0.0103 0.0174 0.0281 0.1412 0.0689 0.1567 0.2535 0.3005 0.2628 0.3919 0.5787 0.6249 1.2399 1.4657 1.8036 1.5418 0.4883 0.7834 0.5354 0.7177 2.3431 0.5393 1.9088 0.7736 0.7214 0.7534 0.7815 3.7551 3.5593 0.7908 0.7658 0.7339 1.9737 1.3578 1.4593 1.3350 1.7698 0.8662 1.1269 0.9916 2.3307 1.2252 2.0313 1.7739 1.3898 2.4440 5.6999 2.5490 2.8470 3.0278 5.8674 8.1745 8.3570 9.0871 8.9921 6.2023 6.2239 6.2400 6.2660 6.2998 6.3427 6.4120 6.3959 6.5085 6.5304 4.9940 0.8450 1.6278 1.6385 1.1728 0.1662 1.5426 3.3127 0.2560 0.0373 5.7995 3.8949 6.4183 15.6269 0.1848 0.0791 0.1627 47.7960 37.0371 17.5417 53.3608 1.2046 1.2668 0.4819 15.6783 3.3413 0.4536 0.2826 14.2996 0.0456 0.0019 4.8612 44.2695 1.1714 4.2330 18.9184 0.6487 4.1422 0.7175 2.6622 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