Gaussian 09 GINC-KIMIK2079 CBGUSER 000258810 EM64L-G09RevD.01 21-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 160.0865 0 1 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24272.inp" -scrdir="/scratch/" chk=000258810.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 000258810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 11 12 18 10 12 7 11 10 16 17 7 8 12 10 9 13 11 14 15 1.3739 0.9983 1.2164 1.2066 1.3587 1.3573 1.3858 1.0071 1.0098 1.4072 1.406 1.484 1.5219 1.3945 1.0946 1.4062 1.0894 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 7 10 10 16 7 7 8 4 4 6 6 6 9 8 8 11 2 2 5 4 4 9 1 1 3 1 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 18 11 16 17 17 8 12 12 6 10 10 9 13 13 11 14 14 5 7 7 9 15 15 3 6 6 112.4315 118.4108 122.246 119.2526 116.4735 118.5096 123.2488 118.2378 122.423 115.2867 122.2158 119.3112 119.854 120.8341 118.7472 120.7751 120.4776 122.206 122.3017 115.4752 122.5616 115.8909 121.547 120.631 110.4215 128.8719 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 11 11 7 7 16 16 17 17 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 13 13 8 8 14 14 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 7 7 11 11 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 11 3 6 6 10 9 15 2 7 2 7 4 10 4 10 9 13 9 13 1 3 1 3 2 5 2 5 11 14 11 14 4 15 4 15 6.6916 -176.1993 -1.5773 175.3462 -0.1093 -179.8681 169.1548 -12.3176 5.9284 -175.5439 2.303 -174.4088 -178.4305 4.8576 -1.3256 178.3739 179.3708 -0.9298 45.6457 -137.5497 -135.0859 41.7186 -122.5102 58.9637 54.4203 -124.1058 -0.2387 179.6346 -179.9351 -0.0618 1.0063 -179.2484 -178.8674 0.8779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3383 LenP2D= 12175. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.18D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00952 0.01622 0.01734 0.01873 0.01990 0.02032 0.02074 0.02086 0.02114 0.02165 0.02726 0.03929 0.04719 0.05884 0.14902 0.15675 0.15951 0.16000 0.16011 0.16090 0.22083 0.23035 0.23529 0.24661 0.24906 0.25052 0.25275 0.26983 0.29719 0.31250 0.33863 0.34292 0.34631 0.34900 0.41850 0.43276 0.45045 0.45505 0.46015 0.46454 0.47961 0.48500 0.50186 0.51765 0.52724 0.83239 0.99859 RFO step: Lambda=-7.77975092D-07. 1 2 3 0.00148922 0.00000118 0.00000000 0.00000117 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 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 2.63807 1.88108 2.39943 2.36073 2.58435 2.57023 2.59199 1.93390 1.92345 2.68095 2.67462 2.84404 2.86432 2.66589 2.06811 2.67248 2.06668 2.06939 1.90645 2.06844 2.05795 2.09267 2.13132 2.05742 2.14349 2.08197 2.14432 2.03777 2.10033 2.08465 2.09143 2.10709 2.07265 2.11265 2.09788 2.18240 2.11652 1.98414 2.13784 2.03051 2.11481 2.15644 1.93670 2.18226 0.20990 -3.05952 -0.02184 3.07780 -0.01747 3.13079 3.09686 -0.02742 0.00759 -3.11669 0.04779 -3.05040 -3.12074 0.06426 -0.03467 3.11252 3.13288 -0.00311 1.34652 -1.92519 -1.82238 1.18911 -3.01407 0.11095 0.08670 -3.07148 -0.00129 -3.13785 3.13466 -0.00191 0.02884 -3.11974 -3.11774 0.01687 -0.00019 0.00003 0.00012 0.00027 0.00005 0.00000 0.00000 -0.00003 0.00000 0.00010 0.00004 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00004 -0.00002 -0.00003 -0.00003 0.00022 -0.00019 -0.00003 -0.00021 0.00023 0.00003 -0.00005 0.00002 0.00000 -0.00002 0.00002 -0.00009 0.00008 0.00001 0.00002 -0.00004 0.00003 -0.00010 0.00022 -0.00012 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00005 -0.00002 -0.00007 0.00001 -0.00001 0.00000 0.00009 0.00000 0.00000 0.00003 0.00004 -0.00004 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 0.00008 0.00005 -0.00003 -0.00004 0.00000 0.00016 -0.00015 -0.00008 -0.00007 0.00013 0.00003 -0.00008 0.00005 -0.00003 0.00003 0.00000 0.00001 0.00007 -0.00008 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00011 -0.00004 -0.00012 -0.00067 -0.00020 -0.00024 -0.00028 -0.00051 0.00020 -0.00003 0.00029 0.00087 0.00068 0.00126 -0.00015 -0.00017 -0.00052 -0.00055 -0.00254 -0.00270 -0.00215 -0.00231 0.00082 0.00104 0.00028 0.00050 -0.00015 -0.00011 -0.00013 -0.00009 0.00034 0.00038 0.00030 0.00034 -0.00031 0.00008 0.00034 0.00038 0.00015 0.00006 -0.00013 -0.00005 0.00001 0.00019 0.00004 -0.00021 -0.00028 -0.00006 -0.00002 -0.00006 0.00000 0.00000 -0.00007 -0.00004 0.00024 -0.00014 -0.00010 -0.00006 0.00069 -0.00063 -0.00002 -0.00075 0.00075 0.00010 -0.00026 0.00016 -0.00001 -0.00013 0.00013 -0.00035 0.00013 0.00021 0.00007 -0.00028 0.00021 -0.00040 0.00100 -0.00059 -0.00153 -0.00147 0.00056 0.00015 0.00026 -0.00046 0.00004 0.00044 0.00007 0.00047 -0.00117 -0.00072 -0.00106 -0.00060 0.00096 0.00066 0.00082 0.00053 0.00121 0.00129 0.00134 0.00142 -0.00060 -0.00098 -0.00102 -0.00140 -0.00020 -0.00006 0.00009 0.00024 -0.00044 0.00032 -0.00058 0.00017 -0.00036 0.00006 0.00027 0.00039 0.00015 0.00006 -0.00003 -0.00004 0.00001 0.00022 0.00008 -0.00025 -0.00019 -0.00007 -0.00002 -0.00006 0.00000 0.00000 -0.00002 0.00004 0.00029 -0.00017 -0.00014 -0.00005 0.00085 -0.00078 -0.00010 -0.00082 0.00089 0.00014 -0.00034 0.00021 -0.00004 -0.00009 0.00014 -0.00033 0.00019 0.00014 0.00005 -0.00025 0.00020 -0.00041 0.00099 -0.00058 -0.00142 -0.00151 0.00044 -0.00052 0.00006 -0.00070 -0.00023 -0.00007 0.00027 0.00044 -0.00088 0.00016 -0.00037 0.00066 0.00081 0.00049 0.00030 -0.00002 -0.00133 -0.00141 -0.00081 -0.00089 0.00022 0.00006 -0.00074 -0.00090 -0.00035 -0.00017 -0.00004 0.00015 -0.00010 0.00069 -0.00028 0.00051 2.63771 1.88114 2.39969 2.36112 2.58449 2.57030 2.59196 1.93385 1.92346 2.68117 2.67470 2.84379 2.86413 2.66582 2.06809 2.67242 2.06667 2.06940 1.90643 2.06848 2.05824 2.09250 2.13118 2.05736 2.14434 2.08119 2.14422 2.03695 2.10122 2.08478 2.09109 2.10730 2.07260 2.11256 2.09801 2.18207 2.11671 1.98427 2.13789 2.03026 2.11501 2.15603 1.93769 2.18168 0.20848 -3.06103 -0.02140 3.07728 -0.01741 3.13009 3.09663 -0.02749 0.00787 -3.11625 0.04691 -3.05024 -3.12111 0.06492 -0.03386 3.11301 3.13317 -0.00313 1.34518 -1.92660 -1.82318 1.18822 -3.01385 0.11100 0.08596 -3.07238 -0.00164 -3.13802 3.13462 -0.00176 0.02874 -3.11904 -3.11802 0.01738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000272 0.000075 0.006490 0.001489 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.082175e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 5 5 5 6 6 6 7 8 8 9 9 11 12 18 10 12 7 11 10 16 17 7 8 12 10 9 13 11 14 15 1.396 0.9954 1.2697 1.2492 1.3676 1.3601 1.3716 1.0234 1.0178 1.4187 1.4153 1.505 1.5157 1.4107 1.0944 1.4142 1.0936 1.0951 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 7 10 10 16 7 7 8 4 4 6 6 6 9 8 8 11 2 2 5 4 4 9 1 1 3 1 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 18 11 16 17 17 8 12 12 6 10 10 9 13 13 11 14 14 5 7 7 9 15 15 3 6 6 109.2315 118.5129 117.912 119.9013 122.1157 117.8812 122.8132 119.2879 122.8604 116.7557 120.34 119.4414 119.8304 120.7275 118.7539 121.046 120.1995 125.0422 121.2676 113.6827 122.4895 116.3396 121.1698 123.5551 110.9649 125.0345 -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 = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 18 18 11 11 7 7 16 16 17 17 8 8 12 12 7 7 12 12 7 7 8 8 4 4 6 6 6 6 13 13 8 8 14 1 1 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 12 12 7 7 11 11 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 9 9 9 9 11 11 11 3 6 6 10 9 15 2 7 2 7 4 10 4 10 9 13 9 13 1 3 1 3 2 5 2 5 11 14 11 14 4 15 4 12.0264 -175.2975 -1.2513 176.3452 -1.0011 179.381 177.4369 -1.5712 0.4351 -178.5731 2.7383 -174.7749 -178.8051 3.6818 -1.9865 178.3344 179.5007 -0.1784 77.1497 -110.3051 -104.4145 68.1308 -172.6933 6.3567 4.9674 -175.9826 -0.0736 -179.7854 179.6026 -0.1092 1.6525 -178.7477 -178.6332 -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 0 160.0865 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.070846 0.000000 2.243371 3.929782 0.000000 4.196405 3.391027 4.792937 0.000000 3.511372 2.279703 5.174656 2.961490 0.000000 2.347876 3.096588 2.430121 2.424095 3.588751 0.000000 2.898906 2.403012 3.602127 1.358656 2.459870 1.407175 0.000000 3.515759 4.408114 3.021122 2.808556 4.774249 1.406037 2.417813 0.000000 4.660747 5.017027 4.384120 2.423667 5.052663 2.416842 2.760571 1.394452 0.000000 2.872244 1.216430 4.066568 2.434872 1.385808 2.565099 1.521904 3.834192 4.278191 0.000000 4.897120 4.569826 5.085250 1.357277 4.266520 2.759114 2.333009 2.410013 1.406227 3.693224 0.000000 1.373891 3.159719 1.206600 3.794620 4.055830 1.483969 2.544037 2.480624 3.762367 3.034390 4.242892 0.000000 3.813369 5.168841 2.818234 3.903055 5.700653 2.169601 3.413899 1.094552 2.169600 4.726999 3.412794 2.677123 0.000000 5.602002 6.083585 5.109833 3.401488 6.113721 3.412510 3.849498 2.164725 1.089448 5.365639 2.172199 4.643467 2.512911 0.000000 5.954024 5.416838 6.173837 2.085825 4.917699 3.856637 3.306540 3.419123 2.190943 4.519283 1.098403 5.340492 4.342955 2.533521 0.000000 3.996497 3.181094 5.682411 2.763449 1.007090 3.808267 2.640326 4.795516 4.862850 2.103328 3.961790 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.75563 0.01986 0.03222 0.23076 1.17449 0.81396 0.79577 0.20775 0.83978 0.85890 0.80924 0.11459 0.12429 0.06943 1.17443 0.81414 0.77247 0.49406 0.93853 0.90063 0.74194 0.15342 0.15093 0.21022 1.17452 0.81379 0.80706 0.21890 0.90998 0.81065 0.76764 0.15244 0.12684 0.12210 0.51120 0.21408 0.51425 0.24253 0.51406 0.23480 0.49592 0.17298 0.49440 0.17644 0.46788 0.14391 -2.6915 0.0723 3.5855 4.4839 -59.8951 -61.3617 -72.6238 6.5256 6.2664 3.7209 4.7318 3.2652 -7.9969 6.5256 6.2664 3.7209 9.7424 40.6810 19.7660 -9.2808 -10.4660 22.6489 3.4614 -0.3751 29.0992 -3.6539 -915.0304 -852.6688 -191.3079 -9.2762 37.7742 56.9972 47.4718 -23.3617 19.0087 -377.4368 -226.2302 -206.6033 1.5445 6.1689 -30.2544 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.919813 0.000000 2.331814 3.251782 0.000000 4.417756 3.617278 4.728615 0.000000 4.614717 2.343821 5.165926 2.686082 0.000000 2.391091 2.896460 2.446276 2.447129 3.727217 0.000000 3.181310 2.430528 3.501459 1.367577 2.418462 1.418700 0.000000 3.361168 4.301839 3.181820 2.825048 4.845000 1.415349 2.427741 0.000000 4.569607 5.077717 4.512643 2.432341 4.977351 2.440540 2.772662 1.410731 0.000000 3.359423 1.269721 3.807343 2.456437 1.371622 2.546094 1.515733 3.825812 4.285822 0.000000 4.959582 4.762891 5.116435 1.360109 4.045401 2.786737 2.344351 2.430971 1.414215 3.711388 0.000000 1.396008 2.671436 1.249244 3.831882 4.361049 1.505000 2.567453 2.520381 3.814644 3.001356 4.291704 0.000000 3.521550 4.987107 3.105626 3.919431 5.835097 2.177597 3.425651 1.094399 2.183025 4.716272 3.431996 2.720343 0.000000 5.441851 6.157734 5.294643 3.411777 6.029236 3.440663 3.865704 2.185762 1.093637 5.377890 2.179909 4.703560 2.533940 0.000000 6.014818 5.685956 6.198716 2.090640 4.612571 3.881066 3.318097 3.434871 2.191417 4.546565 1.095077 5.385903 4.356318 2.531177 0.000000 5.164240 3.229827 5.713740 2.216945 1.023374 3.921672 2.506819 4.804589 4.643540 2.059809 3.504492 4.848970 5.865581 5.625127 3.875378 0.000000 5.167933 2.612817 5.733620 3.698840 1.017845 4.594561 3.368018 5.790294 5.986524 2.075883 5.056351 5.016757 6.744319 7.042555 5.583667 1.786291 0.000000 0.995425 3.273181 2.425385 5.337161 5.251699 3.257238 4.046549 4.210687 5.487632 3.999096 5.917830 1.963455 4.224410 6.331463 6.983439 5.913713 5.670189 0.000000 1.1619932 1.0024146 0.5926092 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3570 NPrTT= 18798 LenC2= 3380 LenP2D= 12124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -604.536697091377 -604.589883566312 -0.053186474935 -604.629698825839 -0.039815259528 -604.267401094242 0.362297731597 -604.769793423141 -0.502392328898 -604.786546439625 -0.016753016485 -604.790404407328 -0.003857967703 -604.790749426516 -0.000345019188 -604.790771171171 -0.000021744655 -604.790775204558 -0.000004033388 -604.790733147356 0.000042057203 -604.790732916192 0.000000231164 -604.790733283599 -0.000000367407 -604.790733295093 -0.000000011494 -604.790733309122 -0.000000014029 -604.790733310115 -0.000000000993 -604.790733310131 -0.000000000017 -604.790733310150 -0.000000000019 -604.790733310142 0.000000000009 -604.790733310 19 6.026746678145e+02 -2.764163981812e+03 8.825162015208e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.05892534e+00 2.84578745e-02 1.41063031e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 0.008769469 0.021146879 0.018258108 0.049528303 -0.005680612 -0.050929573 0.022005621 -0.058641558 -0.034625244 -0.004407920 0.007188884 0.000976485 -0.006866323 -0.003824089 -0.003338928 0.002377598 -0.006943727 -0.004072205 -0.000225083 0.010968191 0.004879691 0.005716707 -0.009023655 -0.000963817 -0.011298818 -0.002497056 -0.001142141 -0.036911572 0.007220019 0.047980216 -0.006406372 0.002619364 -0.000953669 -0.015615352 0.039924225 0.022804147 0.000997696 0.000281482 0.000230143 -0.002731376 -0.001534016 0.000260352 0.001605461 -0.001080624 0.000486623 -0.009933412 -0.003793975 0.006557603 0.008329284 0.005175150 -0.003570356 -0.004933912 -0.001504882 -0.002837435 0.058641558 0.018311281 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -604.806480886134 -604.807060494755 -0.000579608621 -604.807048967556 0.000011527199 -604.807064863988 -0.000015896432 -604.807023364715 0.000041499273 -604.807021900127 0.000001464588 -604.807023647236 -0.000001747109 -604.807023622989 0.000000024246 -604.807023668967 -0.000000045978 -604.807023669953 -0.000000000986 -604.807023669986 -0.000000000033 -604.807023670000 -0.000000000014 -604.807023670005 -0.000000000005 -604.807023670 13 6.021277409066e+02 -2.754819768232e+03 8.782587137036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779725. IVT= 72442 IEndB= 72442 NGot= 402653184 MDV= 364049712 LenX= 364049712 LenY= 364031847 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= 8778 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 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 -18.807412 -18.767492 -18.745379 -14.032710 -14.025509 -10.045725 -10.015724 -9.976079 -9.966182 -9.957563 -9.952105 -9.945250 -1.015551 -0.956614 -0.936973 -0.898537 -0.836277 -0.767733 -0.734706 -0.640167 -0.614765 -0.569817 -0.550934 -0.509246 -0.482701 -0.480418 -0.457316 -0.429315 -0.413560 -0.398804 -0.393436 -0.381996 -0.367219 -0.355931 -0.352643 -0.334179 -0.289363 -0.273371 -0.267696 -0.249421 -0.235762 -0.231007 -0.213738 -0.102995 -0.088573 -0.047232 -0.005363 0.043108 0.068057 0.076205 0.094452 0.105696 0.113087 0.120384 0.143186 0.162816 0.168762 0.202015 0.209937 0.217784 0.228576 0.247195 0.256038 0.266361 0.272026 0.290788 0.300622 0.309745 0.328492 0.341247 0.344464 0.351825 0.368904 0.376244 0.389391 0.392235 0.408030 0.415713 0.436700 0.458438 0.470382 0.482240 0.488946 0.508298 0.536601 0.551013 0.574467 0.596793 0.615520 0.627968 0.648313 0.667352 0.688600 0.691896 0.713682 0.743512 0.775605 0.798251 0.808193 0.835798 0.865116 0.875851 0.905256 0.919229 0.939104 0.957091 0.966758 1.000599 1.055775 1.086174 1.100707 1.123369 1.151003 1.222399 1.313581 1.410277 1.457606 1.598802 1.660611 1.748703 22.252141 22.448638 22.507724 22.521178 22.573096 22.633642 22.720110 31.449483 31.514064 41.455738 41.521898 41.560838 29.116080 29.117038 29.117466 22.045698 22.045358 15.956904 15.956844 15.953443 15.955547 15.952812 15.954877 15.955082 2.509954 2.467275 2.852479 1.895911 2.110969 1.754302 1.705809 1.742238 1.647174 1.709580 1.762594 1.421352 1.491045 1.511974 1.552134 1.531048 2.150370 1.377147 1.741709 1.391670 1.793339 1.401541 2.268212 2.261908 1.380426 2.387049 1.403539 1.913021 2.044781 2.365871 2.390299 1.757731 1.673734 2.366664 1.972326 1.630205 1.481693 2.047917 1.390647 1.267329 1.362957 1.451503 1.976673 1.888637 1.833013 1.588621 1.467583 1.504501 1.492846 1.667205 1.378187 2.141938 1.333749 1.456552 1.461203 2.053594 1.784030 2.132501 1.708715 1.681058 2.079142 1.947539 2.005516 1.567429 1.711292 2.075009 2.292819 2.923838 2.653251 2.208932 2.771819 1.990708 2.470090 2.810852 3.079265 2.712380 2.482039 2.476573 2.171862 2.402407 2.257339 2.330254 2.353424 2.568281 2.785826 2.800040 2.687139 2.698337 2.924959 2.692187 2.844541 2.829509 2.891198 2.783876 3.017359 2.899942 2.891772 2.767181 2.576836 2.776494 2.857803 2.675226 3.141451 3.597945 3.597612 4.859181 5.157249 5.196465 57.413248 57.409266 57.400642 57.396723 57.394250 57.395363 57.388971 80.074117 80.069272 105.855017 105.843387 105.843180 6.021277409066D+02 PT1032.800S 2018-02-21T19:48:08.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C H H H H H H -0.418429 -0.216722 -0.197366 -0.021897 -0.596596 0.224075 -0.088764 -0.280342 -0.158608 0.191807 -0.350779 0.096081 0.274720 0.243218 0.251139 0.331095 0.329158 0.388209 0.00000 -10.04573 -10.01572 -9.97608 -9.96618 -9.95756 -9.95211 -9.94525 -1.01555 -0.95661 -0.93697 -0.89854 -0.83628 -0.76773 -0.73471 -0.64017 -0.61477 -0.56982 -0.55093 -0.50925 -0.48270 -0.48042 -0.45732 -0.42932 -0.41356 -0.39880 -0.39344 -0.38200 -0.36722 -0.35593 -0.35264 -0.33418 -0.28936 -0.27337 -0.26770 -0.24942 -0.23576 -0.23101 -0.21374 -0.10300 -0.08857 -0.04723 -0.00536 0.04311 0.06806 0.07620 0.09445 0.10570 0.11309 0.12038 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119 120 121 122 123 124 125 126 127 128 129 130 131 132 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 -18.80741 -18.76749 -18.74538 -14.03271 -14.02551 -10.04573 -10.01572 -9.97608 -9.96618 -9.95756 -9.95211 -9.94525 -1.01555 -0.95661 -0.93697 -0.89854 -0.83628 -0.76773 -0.73471 -0.64017 -0.61477 -0.56982 -0.55093 -0.50925 -0.48270 -0.48042 -0.45732 -0.42932 -0.41356 -0.39880 -0.39344 -0.38200 -0.36722 -0.35593 -0.35264 -0.33418 -0.28936 -0.27337 -0.26770 -0.24942 -0.23576 -0.23101 -0.21374 -0.10300 -0.08857 -0.04723 -0.00536 0.04311 0.06806 0.07620 0.09445 0.10570 0.11309 0.12038 0.14319 0.16282 0.16876 0.20201 0.20994 0.21778 0.22858 0.24720 0.25604 0.26636 0.27203 0.29079 0.30062 0.30974 0.32849 0.34125 0.34446 0.35183 0.36890 0.37624 0.38939 0.39224 0.40803 0.41571 0.43670 0.45844 0.47038 0.48224 0.48895 0.50830 0.53660 0.55101 0.57447 0.59679 0.61552 0.62797 0.64831 0.66735 0.68860 0.69190 0.71368 0.74351 0.77561 0.79825 0.80819 0.83580 0.86512 0.87585 0.90526 0.91923 0.93910 0.95709 0.96676 1.00060 1.05577 1.08617 1.10071 1.12337 1.15100 1.22240 1.31358 1.41028 1.45761 1.59880 1.66061 1.74870 22.25214 22.44864 22.50772 22.52118 22.57310 22.63364 22.72011 31.44948 31.51406 41.45574 41.52190 41.56084 0.58054 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09489 0.00583 0.08840 0.00154 -0.00215 0.00917 -0.00747 -0.01351 -0.00790 -0.01071 0.00646 0.00150 -0.00240 0.00131 0.00019 0.00376 -0.03138 0.01499 -0.01063 -0.00710 0.01189 -0.00841 0.01003 -0.04194 0.00570 -0.00022 -0.00501 -0.00467 -0.00228 0.00447 -0.00133 -0.00416 0.01100 0.00292 -0.00310 0.05023 0.00638 0.00553 0.00013 -0.00204 0.00202 0.00465 0.02052 -0.01127 0.00112 -0.02407 -0.01286 -0.01802 0.01546 0.01081 0.00123 -0.00238 -0.00792 0.00511 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13238 0.85936 0.95657 0.88604 1.05277 1.26950 1.11968 0.26881 0.50340 0.35247 1.13253 0.85917 0.97385 0.86578 1.04237 1.29344 1.03733 0.22029 0.45048 0.38241 1.13256 0.85913 0.97953 0.85965 1.21696 1.02249 1.12863 0.37354 0.34098 0.30313 1.15973 0.83034 0.88340 0.75654 0.94519 1.15268 0.83404 -0.08309 0.29074 0.29460 1.15911 0.83128 0.82683 0.73288 1.01498 0.96873 1.16123 0.21308 0.18758 0.51981 1.17432 0.81391 0.76174 0.39697 0.90843 0.92549 0.77777 -0.13006 -0.16174 0.20154 1.17441 0.81384 0.76529 0.47306 0.87144 0.91961 0.77666 0.01599 0.08556 0.22120 1.17442 0.81407 0.76155 0.53468 0.91863 0.95397 0.72897 -0.00530 0.18477 0.21968 1.17440 0.81415 0.75936 0.50670 0.93337 0.92974 0.74789 0.01791 0.03202 0.23596 1.17453 0.81400 0.79353 0.20919 0.87434 0.87563 0.74170 0.06183 0.09535 0.15712 1.17443 0.81417 0.77152 0.49389 0.93652 0.89730 0.74723 0.15361 0.14368 0.21403 1.17463 0.81383 0.80561 0.28267 0.88955 0.74766 0.79745 0.15137 0.18511 0.07099 0.51212 0.22102 0.51208 0.24675 0.51535 0.23335 0.47694 0.16434 0.48806 0.17728 0.47174 0.14121 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C H H H H H H -0.400991 -0.257658 -0.216596 -0.064174 -0.615517 0.331624 -0.117058 -0.285435 -0.151493 0.202782 -0.346372 0.081139 0.266865 0.241163 0.251299 0.358716 0.334661 0.387046 0.00000 -1.59101560e+00 7.27139087e-02 6.40405378e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0440 0.1848 1.6277 4.3632 -62.7737 -54.6686 -74.3659 1.9873 6.1520 -2.4376 1.1624 9.2675 -10.4298 1.9873 6.1520 -2.4376 -14.3183 41.2632 -1.5506 -9.1303 -20.0446 20.9490 0.9617 4.3234 6.7247 -10.2059 -991.3442 -767.4249 -168.1131 -21.1123 62.4388 45.8998 -11.2492 -0.1361 -10.0667 -359.9098 -233.0131 -220.2471 -28.4859 17.0956 2.0903 0 -604.8070237 4.965E-9 1.11E-4 0.8642029,6.8901263,-7.7543292,1.4774834,4.5738762,-1.8123098 C01 [X(C7H6N2O3)] -1.5910156 0.0727139 0.6404054 @ 0.000003275 -0.000048773 -0.000219741 0.000132548 0.000042512 -0.000020013 0.000117967 -0.000121369 -0.000210574 -0.000044825 0.000098376 -0.000011891 -0.000014570 -0.000029585 0.000000748 0.000103909 0.000024141 -0.000151606 0.000140942 -0.000028703 0.000064511 -0.000089183 -0.000056579 0.000029647 0.000027444 0.000011615 -0.000011752 -0.000272355 -0.000008012 0.000005854 0.000003544 -0.000046777 -0.000033509 -0.000216185 0.000119885 0.000539016 0.000028099 0.000016552 0.000010964 0.000010128 -0.000011003 0.000000463 0.000011867 0.000034221 0.000016861 0.000033939 0.000035133 -0.000017860 0.000003185 0.000003142 -0.000010770 0.000020271 -0.000034774 0.000019651 160.0865 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000258810 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H6N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.0865 0 1 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24904.inp" -scrdir="/scratch/" chk=000258810-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 000258810 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000526 0.000111 0.013517 0.003426 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.821709e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 669.6262399346 132 312 132 43 43 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 2.919813 0.000000 2.331814 3.251782 0.000000 4.417757 3.617278 4.728615 0.000000 4.614718 2.343821 5.165927 2.686082 0.000000 2.391091 2.896461 2.446276 2.447129 3.727218 0.000000 3.181311 2.430528 3.501459 1.367577 2.418462 1.418700 0.000000 3.361168 4.301839 3.181820 2.825048 4.845001 1.415349 2.427740 0.000000 4.569607 5.077717 4.512643 2.432341 4.977351 2.440540 2.772662 1.410731 0.000000 3.359422 1.269721 3.807342 2.456438 1.371623 2.546094 1.515733 3.825812 4.285823 0.000000 4.959583 4.762892 5.116436 1.360109 4.045401 2.786737 2.344351 2.430971 1.414215 3.711389 0.000000 1.396008 2.671436 1.249245 3.831882 4.361049 1.505000 2.567453 2.520381 3.814644 3.001356 4.291705 0.000000 3.521550 4.987108 3.105626 3.919432 5.835097 2.177597 3.425651 1.094399 2.183025 4.716272 3.431996 2.720344 0.000000 5.441851 6.157735 5.294643 3.411777 6.029237 3.440662 3.865704 2.185762 1.093637 5.377890 2.179910 4.703560 2.533939 0.000000 6.014819 5.685957 6.198716 2.090640 4.612572 3.881066 3.318097 3.434872 2.191417 4.546566 1.095076 5.385903 4.356318 2.531177 0.000000 5.164240 3.229827 5.713740 2.216945 1.023374 3.921673 2.506819 4.804589 4.643540 2.059810 3.504493 4.848970 5.865581 5.625127 3.875379 0.000000 5.167934 2.612817 5.733620 3.698840 1.017845 4.594562 3.368018 5.790294 5.986524 2.075883 5.056352 5.016757 6.744319 7.042555 5.583667 1.786291 0.000000 0.995425 3.273180 2.425384 5.337161 5.251698 3.257238 4.046549 4.210687 5.487632 3.999095 5.917830 1.963454 4.224410 6.331462 6.983439 5.913713 5.670189 0.000000 C7H6N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.0865 AuxInfo=1/0/N:9,8,11,6,7,10,12,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2,10.1,12.1/rA:18OO1O1N2NC3C3C3C3C3C3C3HHHHHH/rB:;;;;;s4s6;s6;s8;s2s5s7;s4s9;s1s3s6;s8;s9;s11;s5;s5;s1;/rC:;;;;;;;;;;;;;;;;;; 1.1619930 1.0024145 0.5926091 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= 3570 NPrTT= 18798 LenC2= 3380 LenP2D= 12124. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 1.17D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 130 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -604.554616714863 -604.314077152119 0.240539562744 -604.680374581871 -0.366297429752 -604.703021328573 -0.022646746701 -604.801575296100 -0.098553967527 -604.806395969915 -0.004820673815 -604.806855015552 -0.000459045637 -604.806943875389 -0.000088859838 -604.806955245316 -0.000011369927 -604.806958747917 -0.000003502600 -604.807014675980 -0.000055928063 -604.807014569853 0.000000106127 -604.807014826719 -0.000000256865 -604.807014858354 -0.000000031635 -604.807014877044 -0.000000018690 -604.807014877780 -0.000000000736 -604.807014877851 -0.000000000072 -604.807014877852 -0.000000000001 -604.807014877852 0.000000000000 -604.807014878 19 6.021278181949e+02 -2.754819864135e+03 8.782587911281e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39779941. IVT= 72658 IEndB= 72658 NGot= 402653184 MDV= 364049496 LenX= 364049496 LenY= 364031631 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= 8778 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652868 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712829. 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.71D-15 1.75D-09 XBig12= 2.70D+02 8.40D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.71D-15 1.75D-09 XBig12= 1.31D+02 2.63D+00. 54 vectors produced by pass 2 Test12= 6.71D-15 1.75D-09 XBig12= 7.32D-01 9.01D-02. 54 vectors produced by pass 3 Test12= 6.71D-15 1.75D-09 XBig12= 5.92D-04 2.31D-03. 48 vectors produced by pass 4 Test12= 6.71D-15 1.75D-09 XBig12= 1.41D-07 3.22D-05. 11 vectors produced by pass 5 Test12= 6.71D-15 1.75D-09 XBig12= 1.23D-11 3.03D-07. 3 vectors produced by pass 6 Test12= 6.71D-15 1.75D-09 XBig12= 1.18D-15 3.51D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 278 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 123.539 0.814 113.198 -3.216 3.706 51.479 257.147 -11.352 218.597 -19.505 16.557 98.119 (Enter /mnt/data/applications/G09/g09/l716.exe) PT517.700S 2018-02-21T19:50:38.000+01:00 -18.80741 -18.76749 -18.74537 -14.03270 -14.02550 -10.04572 -10.01572 -9.97608 -9.96618 -9.95756 -9.95210 -9.94525 -1.01555 -0.95661 -0.93697 -0.89854 -0.83627 -0.76773 -0.73471 -0.64016 -0.61477 -0.56982 -0.55093 -0.50924 -0.48270 -0.48042 -0.45731 -0.42931 -0.41356 -0.39880 -0.39343 -0.38200 -0.36722 -0.35593 -0.35264 -0.33418 -0.28936 -0.27337 -0.26770 -0.24942 -0.23576 -0.23101 -0.21373 -0.10299 -0.08857 -0.04723 -0.00536 0.04310 0.06806 0.07621 0.09446 0.10570 0.11309 0.12038 0.14319 0.16284 0.16876 0.20202 0.20992 0.21776 0.22857 0.24726 0.25608 0.26638 0.27205 0.29074 0.30061 0.30978 0.32850 0.34124 0.34444 0.35184 0.36890 0.37626 0.38941 0.39221 0.40798 0.41578 0.43671 0.45843 0.47038 0.48221 0.48895 0.50829 0.53660 0.55101 0.57447 0.59680 0.61548 0.62796 0.64832 0.66735 0.68861 0.69190 0.71366 0.74349 0.77561 0.79826 0.80819 0.83580 0.86512 0.87586 0.90525 0.91923 0.93913 0.95710 0.96675 1.00058 1.05578 1.08622 1.10070 1.12337 1.15099 1.22241 1.31358 1.41028 1.45764 1.59881 1.66059 1.74868 22.25214 22.44864 22.50772 22.52118 22.57310 22.63364 22.72011 31.44949 31.51407 41.45574 41.52190 41.56084 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O N N C C C C C C C H H H H H H -0.400973 -0.257609 -0.216590 -0.064288 -0.615506 0.331478 -0.116947 -0.285354 -0.151565 0.202756 -0.346250 0.081144 0.266832 0.241155 0.251306 0.358705 0.334654 0.387051 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O N N C C C C C C C -0.013922 -0.257609 -0.216590 -0.064288 0.077853 0.331478 -0.116947 -0.018521 0.089590 0.202756 -0.094944 0.081144 0.00000 -1.57607909e+00 -1.63423965e-01 6.60385956e-01 1.23539390e+02 8.14116809e-01 1.13197945e+02 -3.21623104e+00 3.70588731e+00 5.14785685e+01 -4.9481 0.0008 0.0010 0.0011 7.7007 9.6236 33.3114 108.1394 113.7560 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 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 33.2789 108.1349 113.7544 151.4490 167.8818 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