Gaussian 09 GINC-KIMIK2026 CBGUSER 000270771 EM64L-G09RevD.01 16-Mar-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 144.08709999999996 0 1 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24073.inp" -scrdir="/scratch/" chk=000270771.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000270771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 5 5 6 6 7 7 9 9 10 10 11 3 18 4 19 8 17 8 6 7 8 9 12 10 13 11 14 11 15 16 1.418 1.0128 1.3928 1.0159 1.4547 1.034 1.3083 1.4015 1.4032 1.4887 1.3982 1.09 1.3967 1.0903 1.3983 1.0893 1.3996 1.0892 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 8 2 6 6 7 5 5 9 5 5 10 3 3 4 6 6 11 7 7 11 9 9 10 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 8 17 17 8 7 8 8 9 12 12 10 13 13 4 5 5 11 14 14 11 15 15 10 16 16 103.9655 102.2428 110.6206 102.5961 112.333 113.8503 120.5934 119.9765 119.43 119.4504 120.1293 120.42 119.4802 119.9979 120.5194 125.3846 116.4471 117.768 120.1906 119.7667 120.0426 120.1633 119.8516 119.9847 120.1212 119.9608 119.9177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 1 1 17 17 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 3 3 4 8 8 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 8 17 8 4 5 4 5 3 5 9 12 9 12 10 13 10 13 3 4 3 4 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 16 -92.697 147.2966 179.4822 -142.3087 45.1466 -28.3249 159.1304 8.8846 -178.6597 -0.3689 179.4234 179.5069 -0.7008 0.2877 -179.1529 -179.5889 0.9706 -120.4351 66.4313 59.4422 -113.6915 0.1757 -179.9737 -179.616 0.2347 -0.0126 -179.7608 179.425 -0.3232 0.0962 179.9075 -179.754 0.0573 -0.1785 -179.9898 179.5694 -0.242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17646 LenC2= 3234 LenP2D= 11623. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 9.97D-04 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00487 0.00924 0.01346 0.01409 0.01596 0.01879 0.02083 0.02092 0.02101 0.02107 0.02111 0.02114 0.02117 0.02490 0.02970 0.04127 0.13107 0.15801 0.15986 0.16000 0.16003 0.16012 0.16149 0.19052 0.20949 0.21998 0.22030 0.23471 0.23939 0.25126 0.27593 0.27957 0.34538 0.34813 0.34871 0.34899 0.34912 0.34985 0.39467 0.41680 0.41707 0.42286 0.44449 0.45239 0.45484 0.45722 0.45808 0.46967 0.48125 0.49957 0.69470 RFO step: Lambda=-1.01103369D-06. 1 2 3 0.00209300 0.00000262 0.00000000 0.00000161 0.00000088 0.00000088 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 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 2.79040 1.87837 2.81017 1.86859 2.66314 1.94596 2.51972 2.68151 2.68384 2.80243 2.66562 2.06831 2.66563 2.07109 2.67389 2.07030 2.67363 2.07060 2.07046 1.81554 1.78163 2.00078 1.88532 1.97351 1.89403 2.08296 2.09655 2.10353 2.09811 2.07597 2.10909 2.09949 2.08670 2.09584 2.13729 2.08820 2.05396 2.09920 2.08995 2.09402 2.09736 2.09177 2.09403 2.08921 2.09759 2.09638 -1.95517 2.11046 3.12227 -2.38765 0.84893 -0.21605 3.02053 0.12273 -3.11208 -0.00367 -3.13943 -3.12662 0.02081 0.00575 -3.08439 3.12862 0.03848 -2.63282 0.59927 0.52764 -2.52345 -0.00381 -3.13878 3.13183 -0.00313 -0.00035 -3.13422 3.08952 -0.04434 0.00922 -3.13539 -3.13902 -0.00044 -0.00713 3.13748 3.12672 -0.01186 0.00053 0.00005 -0.00002 0.00004 -0.00011 -0.00005 0.00029 -0.00003 0.00000 0.00007 -0.00002 0.00001 0.00000 -0.00002 -0.00004 -0.00001 -0.00006 -0.00001 0.00000 -0.00013 0.00008 0.00006 -0.00014 0.00012 0.00020 -0.00006 0.00001 0.00005 0.00005 -0.00003 -0.00002 0.00002 0.00000 -0.00002 -0.00013 0.00006 0.00008 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00006 -0.00001 0.00009 0.00002 0.00005 -0.00003 -0.00005 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00006 0.00000 0.00008 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00053 0.00005 -0.00023 -0.00009 0.00010 -0.00007 0.00004 0.00006 0.00000 0.00000 -0.00005 0.00001 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00006 0.00005 0.00028 -0.00032 0.00024 0.00036 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00011 0.00007 -0.00013 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00128 0.00100 -0.00009 0.00169 0.00103 0.00170 0.00105 -0.00042 0.00023 -0.00036 -0.00022 0.00010 0.00023 0.00026 0.00071 -0.00020 0.00025 0.00129 0.00065 0.00175 0.00111 0.00019 0.00014 0.00006 0.00000 0.00000 0.00008 -0.00045 -0.00037 0.00007 -0.00008 0.00013 -0.00003 -0.00017 -0.00002 -0.00025 -0.00009 0.00127 0.00008 -0.00081 -0.00004 -0.00005 0.00002 0.00027 0.00002 -0.00011 0.00000 -0.00005 0.00003 0.00005 -0.00005 -0.00004 -0.00002 -0.00011 -0.00001 0.00001 -0.00072 0.00014 -0.00023 -0.00027 0.00055 0.00003 -0.00015 0.00020 -0.00003 0.00017 -0.00012 -0.00005 0.00004 -0.00001 0.00000 -0.00037 -0.00014 0.00072 -0.00008 0.00009 -0.00001 0.00005 -0.00015 0.00010 -0.00003 -0.00003 0.00006 -0.00235 -0.00270 -0.00044 0.00093 -0.00181 0.00084 -0.00190 -0.00174 0.00091 0.00038 -0.00021 -0.00005 -0.00064 -0.00043 -0.00096 0.00001 -0.00052 0.00272 0.00017 0.00228 -0.00027 -0.00016 0.00012 0.00044 0.00072 0.00026 0.00048 0.00078 0.00101 -0.00002 0.00005 -0.00030 -0.00023 -0.00003 -0.00010 -0.00025 -0.00032 0.00127 0.00010 -0.00028 0.00002 -0.00028 -0.00007 0.00038 -0.00006 -0.00007 0.00006 -0.00005 0.00003 0.00000 -0.00004 -0.00008 -0.00003 -0.00012 -0.00002 0.00000 -0.00078 0.00019 0.00005 -0.00058 0.00080 0.00040 -0.00015 0.00016 -0.00001 0.00016 -0.00010 -0.00006 0.00004 -0.00001 -0.00002 -0.00027 -0.00007 0.00060 -0.00007 0.00008 -0.00001 0.00003 -0.00013 0.00010 -0.00001 -0.00003 0.00005 -0.00107 -0.00170 -0.00053 0.00262 -0.00078 0.00254 -0.00086 -0.00216 0.00114 0.00003 -0.00043 0.00004 -0.00041 -0.00017 -0.00025 -0.00019 -0.00026 0.00402 0.00082 0.00403 0.00084 0.00004 0.00026 0.00050 0.00072 0.00026 0.00056 0.00034 0.00064 0.00005 -0.00004 -0.00018 -0.00026 -0.00020 -0.00011 -0.00050 -0.00041 2.79167 1.87848 2.80989 1.86861 2.66286 1.94589 2.52009 2.68145 2.68377 2.80248 2.66557 2.06834 2.66564 2.07105 2.67381 2.07027 2.67351 2.07057 2.07046 1.81476 1.78182 2.00083 1.88474 1.97431 1.89443 2.08281 2.09671 2.10352 2.09827 2.07587 2.10903 2.09953 2.08669 2.09582 2.13702 2.08813 2.05456 2.09913 2.09003 2.09401 2.09739 2.09164 2.09413 2.08920 2.09756 2.09642 -1.95624 2.10876 3.12174 -2.38503 0.84815 -0.21351 3.01967 0.12057 -3.11094 -0.00364 -3.13985 -3.12657 0.02040 0.00558 -3.08464 3.12843 0.03821 -2.62880 0.60009 0.53168 -2.52261 -0.00378 -3.13851 3.13233 -0.00241 -0.00009 -3.13366 3.08986 -0.04371 0.00927 -3.13543 -3.13919 -0.00070 -0.00733 3.13736 3.12622 -0.01227 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000526 0.000083 0.008788 0.002094 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.220407e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 2 3 3 4 5 5 5 6 6 7 7 9 9 10 10 11 3 18 4 19 8 17 8 6 7 8 9 12 10 13 11 14 11 15 16 1.4766 0.994 1.4871 0.9888 1.4093 1.0298 1.3334 1.419 1.4202 1.483 1.4106 1.0945 1.4106 1.096 1.415 1.0956 1.4148 1.0957 1.0956 -DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 4 1 1 8 2 6 6 7 5 5 9 5 5 10 3 3 4 6 6 11 7 7 11 9 9 10 1 2 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 18 19 8 17 17 8 7 8 8 9 12 12 10 13 13 4 5 5 11 14 14 11 15 15 10 16 16 104.0228 102.08 114.6363 108.0212 113.0739 108.52 119.3447 120.1232 120.5234 120.2129 118.9444 120.8419 120.2919 119.5593 120.0829 122.4576 119.6451 117.6833 120.2752 119.745 119.9787 120.1699 119.8498 119.9789 119.703 120.1832 120.1136 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 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 18 18 19 1 1 17 17 2 2 7 7 8 8 6 6 8 8 6 6 7 7 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 2 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 3 3 4 8 8 8 8 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 8 17 8 4 5 4 5 3 5 9 12 9 12 10 13 10 13 3 4 3 4 11 14 11 14 11 15 11 15 10 16 10 16 9 16 9 -112.0229 120.9204 178.8928 -136.8023 48.64 -12.3787 173.0637 7.0318 -178.3093 -0.2102 -179.8758 -179.142 1.1925 0.3295 -176.7228 179.2568 2.2046 -150.8494 34.3357 30.2317 -144.5833 -0.2184 -179.8386 179.4407 -0.1795 -0.0203 -179.5774 177.0165 -2.5406 0.5284 -179.6446 -179.8523 -0.0253 -0.4088 179.7641 179.1478 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 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6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13249 0.85925 0.96266 0.93055 1.17303 1.20552 1.01198 0.37731 0.40464 0.36274 1.13243 0.85934 0.95578 0.93329 0.95106 1.15384 1.30179 0.25196 0.38765 0.50941 1.15961 0.83062 0.86741 0.80208 0.95466 1.02920 0.96930 0.16501 0.28439 0.25034 1.16007 0.82992 0.92118 0.76622 0.77034 1.08199 0.96373 -0.01564 0.28962 0.30382 1.17432 0.81398 0.75932 0.38722 0.89170 0.87485 0.85227 -0.11529 0.00951 0.00695 1.17438 0.81401 0.75679 0.53817 0.93086 0.85639 0.83292 0.08074 0.19586 0.19613 1.17436 0.81403 0.75291 0.53970 0.93013 0.85960 0.83886 0.07164 0.21935 0.20774 1.17439 0.81394 0.77841 0.31919 0.90962 0.81390 0.83541 0.04604 0.07251 0.19946 1.17439 0.81413 0.75732 0.50331 0.92676 0.85758 0.83662 0.00864 0.16033 0.17651 1.17439 0.81413 0.75681 0.50144 0.92629 0.85793 0.83721 0.00985 0.16464 0.17326 1.17440 0.81415 0.75727 0.51493 0.94609 0.84547 0.82645 0.15076 0.09364 0.11178 0.51607 0.22797 0.51669 0.21679 0.51860 0.24769 0.51881 0.24723 0.51872 0.24652 0.49351 0.18118 0.47397 0.15348 0.46937 0.14408 -0.8697 -0.1427 0.2396 0.9134 -53.7749 -57.6563 -66.0807 5.7518 2.4592 -3.1155 5.3957 1.5143 -6.9100 5.7518 2.4592 -3.1155 -6.6815 4.7757 2.8219 6.5539 24.7340 6.2359 -5.4353 6.9725 -0.5771 14.0715 -1403.8715 -411.9344 -296.3052 63.8240 19.3108 29.3142 -3.9043 4.4701 -27.9247 -283.8885 -309.6608 -110.7849 10.8903 21.8623 14.9907 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.798287 0.000000 1.476618 2.576455 0.000000 3.574751 1.487077 2.404343 0.000000 2.963925 3.692992 2.500548 2.411315 0.000000 4.092386 4.331846 3.741256 2.903292 1.418991 0.000000 3.141267 4.769410 2.970772 3.635798 1.420226 2.450677 0.000000 2.429273 2.291055 1.409272 1.333377 1.482981 2.514943 2.521047 0.000000 5.065940 5.728699 4.917074 4.281988 2.453112 1.410584 2.824886 3.809534 0.000000 4.334837 6.066614 4.360915 4.809189 2.455164 2.827205 1.410593 3.814438 2.446989 0.000000 5.168706 6.473668 5.170803 5.073614 2.838006 2.450380 2.448974 4.320921 1.414960 1.414823 0.000000 4.486297 3.995292 4.028705 2.638447 2.171344 1.094501 3.437413 2.712565 2.184191 3.921625 3.447085 0.000000 2.869508 4.801583 2.686494 3.929034 2.180356 3.442267 1.095974 2.733706 3.919942 2.177333 3.441882 4.339167 0.000000 6.006240 6.403502 5.866626 4.960333 3.443907 2.173346 3.920439 4.686482 1.095554 3.440515 2.179798 2.515280 5.015426 0.000000 4.889924 6.933520 5.026420 5.753601 3.446615 3.922885 2.174611 4.693605 3.440650 1.095712 2.179807 5.017302 2.505673 4.347071 0.000000 6.158910 7.558860 6.241055 6.144089 3.933641 3.443050 3.441561 5.416561 2.182065 2.181194 1.095640 4.354168 4.346903 2.513236 2.512055 0.000000 2.044902 2.094082 1.029757 2.544437 3.386286 4.503059 3.986178 2.045472 5.773029 5.380529 6.141938 4.590544 3.670286 6.661344 6.050748 7.222534 0.000000 0.993993 4.513658 1.969700 4.217890 3.236861 4.478830 2.960819 2.968185 5.274373 4.066918 5.107711 5.058736 2.421655 6.284567 4.416118 6.034160 2.646678 0.000000 4.759619 0.988816 3.550253 1.950543 4.348848 4.760172 5.513390 3.076035 6.140004 6.740794 7.011944 4.246086 5.632041 6.694147 7.650835 8.072519 3.070634 5.491550 0.000000 2.0376096 0.7260477 0.5812291 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= 125 125 125 125 125 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 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= 3403 NPrTT= 17646 LenC2= 3231 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.564700479319 -530.601262574791 -0.036562095472 -530.683397918503 -0.082135343712 -530.693023246504 -0.009625328001 -530.704393749433 -0.011370502928 -530.706890780896 -0.002497031463 -530.706998949581 -0.000108168685 -530.707012355046 -0.000013405465 -530.707013340617 -0.000000985571 -530.707004354459 0.000008986158 -530.707004421055 -0.000000066596 -530.707004457954 -0.000000036900 -530.707004490502 -0.000000032548 -530.707004495905 -0.000000005402 -530.707004496372 -0.000000000467 -530.707004496394 -0.000000000023 -530.707004496396 -0.000000000001 -530.707004496 17 5.286968192715e+02 -2.402213819688e+03 7.622243190231e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.42185952e-01 -5.61242483e-02 9.42541908e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.034013151 -0.034170319 -0.025595907 0.049167253 0.015350275 0.008450985 0.015787152 0.034449579 0.021085203 -0.042785858 0.013985437 0.001614191 0.016910871 0.000762821 -0.000014338 0.002116173 0.006046926 -0.003251093 0.002881260 -0.006843647 0.001912010 0.004505080 -0.016409609 0.002567672 -0.004280462 0.007623735 -0.006017420 -0.006059347 -0.007364708 0.006071453 -0.011249202 -0.000667769 -0.000073500 0.002590092 0.001175198 -0.001296447 0.002342204 -0.001934344 0.002380309 -0.002333663 0.002600094 -0.002529280 -0.002428763 -0.002692318 0.002697851 -0.004533815 -0.000129302 -0.000159049 0.002105955 0.001110196 0.011335409 0.010954755 0.007387318 -0.009573564 -0.001676534 -0.020279562 -0.009604483 0.049167253 0.014305649 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -530.723533812602 -530.723651827290 -0.000118014688 -530.723639538521 0.000012288769 -530.723653624328 -0.000014085806 -530.723685618636 -0.000031994309 -530.723685414785 0.000000203851 -530.723685815171 -0.000000400386 -530.723685810306 0.000000004865 -530.723685849979 -0.000000039672 -530.723685851653 -0.000000001674 -530.723685851673 -0.000000000020 -530.723685851685 -0.000000000012 -530.723685852 12 5.282556889767e+02 -2.389752096094e+03 7.562857994585e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 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 -18.807533 -18.801072 -14.061962 -14.042353 -9.973497 -9.927960 -9.915242 -9.913390 -9.912991 -9.911434 -9.910360 -0.990384 -0.971456 -0.833710 -0.779909 -0.743444 -0.689253 -0.680418 -0.584139 -0.554064 -0.521095 -0.493930 -0.478104 -0.460420 -0.418466 -0.410883 -0.398590 -0.386302 -0.379301 -0.368450 -0.353422 -0.326556 -0.315483 -0.307487 -0.272735 -0.263861 -0.234311 -0.231640 -0.228066 -0.190179 -0.071092 -0.044057 -0.027188 0.012270 0.027048 0.056252 0.073170 0.096472 0.107729 0.114982 0.130258 0.137989 0.158499 0.165586 0.195107 0.207171 0.212170 0.259029 0.263364 0.267380 0.276115 0.298745 0.306678 0.331385 0.345707 0.361026 0.363753 0.369097 0.386363 0.388377 0.398801 0.409563 0.417491 0.420070 0.434970 0.451241 0.470676 0.473952 0.494613 0.511003 0.526481 0.555938 0.569045 0.591286 0.609600 0.624360 0.629905 0.652015 0.663853 0.673822 0.702803 0.722300 0.737478 0.768922 0.810823 0.832399 0.862667 0.899796 0.929199 0.935640 0.946838 0.970619 0.988083 1.041948 1.059720 1.109499 1.123198 1.163974 1.248298 1.314108 1.325957 1.440572 1.481666 1.546769 1.578543 22.273428 22.505965 22.550044 22.590474 22.656887 22.674685 22.769318 31.429777 31.507265 41.420779 41.434360 29.119288 29.118988 22.048267 22.048028 15.953718 15.954719 15.954865 15.955964 15.956259 15.955860 15.954781 2.374815 2.541729 2.181374 1.565549 2.287437 1.680068 1.631555 1.627309 1.461404 1.596878 1.728874 1.706580 1.326161 1.620479 1.607557 1.735578 1.600625 1.236067 1.871338 1.553233 1.199486 1.483268 1.384644 1.933207 2.196920 2.157371 1.184031 1.564360 2.069210 1.808309 1.460872 2.255432 2.470664 2.003493 2.063606 1.870901 1.602305 1.444351 1.431253 1.192410 1.182916 1.349681 1.411344 1.687565 1.105330 1.379541 1.831395 1.267546 1.370982 1.314765 1.616433 1.440466 1.418824 1.737986 1.854467 1.837313 1.616056 1.570176 1.419797 1.883708 1.737313 2.232180 2.159867 1.837029 2.110432 2.229119 1.792531 2.325082 2.201487 2.319022 2.261644 2.160830 2.301020 2.433433 3.084977 2.164141 2.271467 2.339424 2.366825 2.603198 2.365227 2.351623 2.525849 2.751296 2.578198 2.993513 2.914482 2.860801 2.893797 2.838389 2.929897 2.951346 3.099397 2.928220 2.680772 2.605546 2.543264 2.706300 3.474408 3.198134 4.034117 2.894162 4.903406 4.544330 57.411962 57.411949 57.406152 57.402387 57.388991 57.396894 57.380780 80.070027 80.065236 105.853381 105.851593 5.282556889767D+02 PT638.700S 2018-03-16T14:54:34.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.420168 -0.436540 -0.312607 -0.071241 0.345170 -0.376246 -0.408314 0.037129 -0.215601 -0.215953 -0.234952 0.255957 0.266517 0.233716 0.233964 0.234764 0.325306 0.372550 0.386549 0.00000 -9.92796 -9.91524 -9.91339 -9.91299 -9.91143 -9.91036 -0.99038 -0.97146 -0.83371 -0.77991 -0.74344 -0.68925 -0.68042 -0.58414 -0.55406 -0.52109 -0.49393 -0.47810 -0.46042 -0.41847 -0.41088 -0.39859 -0.38630 -0.37930 -0.36845 -0.35342 -0.32656 -0.31548 -0.30749 -0.27274 -0.26386 -0.23431 -0.23164 -0.22807 -0.19018 -0.07109 -0.04406 -0.02719 0.01227 0.02705 0.05625 0.07317 0.09647 0.10773 0.11498 0.13026 0.13799 0.15850 0.16559 0.19511 0.20717 0.21217 0.25903 0.26336 0.26738 0.27611 0.29874 0.30668 0.33139 0.34571 0.36103 0.36375 0.36910 0.38636 0.38838 0.39880 0.40956 0.41749 0.42007 0.43497 0.45124 0.47068 0.47395 0.49461 0.51100 0.52648 0.55594 0.56905 0.59129 0.60960 0.62436 0.62991 0.65201 0.66385 0.67382 0.70280 0.72230 0.73748 0.76892 0.81082 0.83240 0.86267 0.89980 0.92920 0.93564 0.94684 0.97062 0.98808 1.04195 1.05972 1.10950 1.12320 1.16397 1.24830 1.31411 1.32596 1.44057 1.48167 1.54677 1.57854 22.27343 22.50596 22.55004 22.59047 22.65689 22.67468 22.76932 31.42978 31.50726 41.42078 41.43436 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 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 -18.80753 -18.80107 -14.06196 -14.04235 -9.97350 -9.92796 -9.91524 -9.91339 -9.91299 -9.91143 -9.91036 -0.99038 -0.97146 -0.83371 -0.77991 -0.74344 -0.68925 -0.68042 -0.58414 -0.55406 -0.52109 -0.49393 -0.47810 -0.46042 -0.41847 -0.41088 -0.39859 -0.38630 -0.37930 -0.36845 -0.35342 -0.32656 -0.31548 -0.30749 -0.27274 -0.26386 -0.23431 -0.23164 -0.22807 -0.19018 -0.07109 -0.04406 -0.02719 0.01227 0.02705 0.05625 0.07317 0.09647 0.10773 0.11498 0.13026 0.13799 0.15850 0.16559 0.19511 0.20717 0.21217 0.25903 0.26336 0.26738 0.27611 0.29874 0.30668 0.33139 0.34571 0.36103 0.36375 0.36910 0.38636 0.38838 0.39880 0.40956 0.41749 0.42007 0.43497 0.45124 0.47068 0.47395 0.49461 0.51100 0.52648 0.55594 0.56905 0.59129 0.60960 0.62436 0.62991 0.65201 0.66385 0.67382 0.70280 0.72230 0.73748 0.76892 0.81082 0.83240 0.86267 0.89980 0.92920 0.93564 0.94684 0.97062 0.98808 1.04195 1.05972 1.10950 1.12320 1.16397 1.24830 1.31411 1.32596 1.44057 1.48167 1.54677 1.57854 22.27343 22.50596 22.55004 22.59047 22.65689 22.67468 22.76932 31.42978 31.50726 41.42078 41.43436 0.58057 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09223 0.06659 0.05029 -0.01663 0.04420 0.00093 0.00203 -0.00267 0.00027 0.00182 0.00011 0.00352 -0.00598 0.01190 -0.02191 -0.02564 -0.01714 0.00332 0.02487 -0.02842 -0.00425 -0.00167 0.00075 0.01507 0.00974 -0.00102 0.00272 -0.01060 0.00682 0.01188 -0.01301 0.03393 -0.00436 -0.04177 0.00240 0.00261 0.00094 0.01312 0.00051 -0.00315 -0.00180 -0.00240 0.01455 -0.00768 0.00429 -0.00111 0.00518 0.00388 0.00178 0.00335 -0.00736 -0.00126 -0.00196 0.00122 0.00126 -0.00161 0.00226 -0.00169 0.00070 0.00566 -0.00894 -0.00099 0.00760 0.00583 -0.00081 0.00847 -0.00876 -0.00946 0.00919 0.01645 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13257 0.85921 0.96766 0.93842 1.30652 1.02022 1.03662 0.47953 0.28008 0.38338 1.13248 0.85934 0.95804 0.93258 0.91841 1.12173 1.34559 0.27745 0.36846 0.56162 1.15948 0.83080 0.85314 0.78755 0.99806 0.93590 1.04485 0.20238 0.19621 0.34995 1.16029 0.82970 0.93129 0.83675 0.71013 1.07767 0.94926 0.02924 0.28041 0.31810 1.17435 0.81400 0.75973 0.41472 0.88367 0.90431 0.81819 -0.09529 -0.14971 0.10158 1.17440 0.81404 0.75520 0.55797 0.92733 0.89285 0.78735 0.07147 0.16681 0.21332 1.17439 0.81405 0.75304 0.54914 0.92432 0.88767 0.79830 0.08928 0.18470 0.21862 1.17439 0.81398 0.78326 0.28679 0.91653 0.82704 0.81650 0.01359 0.01548 0.21438 1.17442 0.81416 0.75616 0.52036 0.92018 0.89484 0.78985 0.00924 0.12580 0.21551 1.17441 0.81416 0.75595 0.51772 0.91836 0.89419 0.79299 0.01640 0.13070 0.21184 1.17443 0.81418 0.75765 0.52379 0.94009 0.87669 0.78166 0.14974 0.03151 0.18086 0.51262 0.22926 0.51631 0.24163 0.51563 0.25505 0.51587 0.25634 0.51563 0.25372 0.48624 0.16726 0.48573 0.14801 0.48271 0.13728 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.404213 -0.475699 -0.358318 -0.122848 0.374451 -0.360735 -0.393515 0.138046 -0.220531 -0.226734 -0.230598 0.258118 0.242056 0.229314 0.227788 0.230651 0.346501 0.366261 0.380004 0.00000 -2.07900776e-01 -2.96972924e-01 2.08721886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5284 -0.7548 0.5305 1.0632 -52.9043 -53.6215 -69.0605 3.4362 1.7316 -5.0035 5.6245 4.9072 -10.5317 3.4362 1.7316 -5.0035 -0.6827 -9.8400 1.9084 10.6983 23.0766 4.4412 -4.2552 5.2608 1.2840 6.3311 -1444.3042 -474.4233 -171.5771 88.5251 19.0513 22.6362 -5.5833 1.9072 1.0923 -291.7356 -332.7499 -127.0066 -8.8287 13.2991 9.1980 0 -530.7236859 6.205E-9 1.466E-4 4.1816639,3.6483962,-7.8300601,2.5547554,1.28743,-3.7199508 C01 [X(C7H8N2O2)] -0.2079008 -0.2969729 0.2087219 @ -0.000053107 -0.000292172 -0.000530937 -0.000058106 0.000075548 0.000030658 0.000108426 0.000591890 0.000339910 0.000296640 0.000085595 -0.000066115 0.000003588 -0.000011602 -0.000071946 -0.000056332 -0.000102183 0.000000336 -0.000026145 0.000026103 0.000005573 -0.000251899 -0.000312510 0.000205641 -0.000003258 0.000027474 0.000022549 -0.000043178 0.000042093 -0.000033345 0.000050819 -0.000020338 0.000009121 0.000009636 0.000015394 0.000018753 -0.000020896 0.000014392 0.000000245 0.000001421 -0.000017668 -0.000007392 0.000014698 0.000015075 0.000022863 0.000002341 0.000007801 -0.000005198 -0.000032921 -0.000140366 -0.000024428 0.000003846 -0.000019549 0.000087896 0.000054429 0.000015021 -0.000004184 144.08709999999996 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000270771 EM64L-G09RevD.01 16-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C7H8N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 144.08709999999996 0 1 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24555.inp" -scrdir="/scratch/" chk=000270771-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000270771 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 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 (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| 0.000586 0.000146 0.013222 0.003373 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.930884e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 574.4869119090 126 296 126 40 40 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.798288 0.000000 1.476618 2.576456 0.000000 3.574752 1.487076 2.404343 0.000000 2.963925 3.692993 2.500548 2.411316 0.000000 4.092386 4.331845 3.741256 2.903292 1.418991 0.000000 3.141268 4.769410 2.970773 3.635799 1.420226 2.450677 0.000000 2.429273 2.291055 1.409272 1.333378 1.482981 2.514943 2.521047 0.000000 5.065940 5.728698 4.917074 4.281989 2.453112 1.410584 2.824886 3.809533 0.000000 4.334837 6.066613 4.360915 4.809189 2.455163 2.827205 1.410592 3.814437 2.446989 0.000000 5.168706 6.473668 5.170804 5.073615 2.838006 2.450381 2.448974 4.320921 1.414961 1.414823 0.000000 4.486297 3.995292 4.028706 2.638448 2.171344 1.094501 3.437414 2.712565 2.184190 3.921625 3.447085 0.000000 2.869509 4.801583 2.686494 3.929034 2.180356 3.442267 1.095974 2.733706 3.919942 2.177332 3.441882 4.339167 0.000000 6.006240 6.403502 5.866626 4.960333 3.443906 2.173346 3.920439 4.686481 1.095553 3.440515 2.179798 2.515279 5.015426 0.000000 4.889924 6.933520 5.026420 5.753601 3.446614 3.922886 2.174611 4.693605 3.440651 1.095712 2.179807 5.017302 2.505672 4.347072 0.000000 6.158910 7.558859 6.241055 6.144089 3.933640 3.443050 3.441560 5.416560 2.182065 2.181194 1.095640 4.354167 4.346903 2.513236 2.512055 0.000000 2.044903 2.094082 1.029757 2.544437 3.386286 4.503059 3.986178 2.045472 5.773028 5.380528 6.141938 4.590544 3.670286 6.661344 6.050747 7.222533 0.000000 0.993993 4.513658 1.969700 4.217890 3.236861 4.478831 2.960819 2.968185 5.274373 4.066918 5.107711 5.058737 2.421656 6.284567 4.416118 6.034160 2.646678 0.000000 4.759620 0.988816 3.550253 1.950543 4.348849 4.760171 5.513391 3.076035 6.140004 6.740794 7.011945 4.246086 5.632041 6.694147 7.650835 8.072519 3.070634 5.491550 0.000000 C7H8N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 144.08709999999996 AuxInfo=1/0/N:11,9,10,6,7,5,8,3,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.2/rA:19OONN2C3C3C3C3C3C3C3HHHHHHHH/rB:;s1;s2;;s5;s5;s3s4s5;s6;s7;s9s10;s6;s7;s9;s10;s11;s3;s1;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.0376091 0.7260477 0.5812291 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= 3403 NPrTT= 17646 LenC2= 3231 LenP2D= 11563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.04D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -530.585961281874 -530.609830919809 -0.023869637936 -530.694627559184 -0.084796639375 -530.710176688727 -0.015549129543 -530.721605332092 -0.011428643365 -530.723403009002 -0.001797676910 -530.723624291277 -0.000221282275 -530.723646255956 -0.000021964679 -530.723648663600 -0.000002407644 -530.723688946422 -0.000040282822 -530.723689040239 -0.000000093817 -530.723689099145 -0.000000058907 -530.723689127917 -0.000000028771 -530.723689133203 -0.000000005286 -530.723689133336 -0.000000000133 -530.723689133342 -0.000000000006 -530.723689133350 -0.000000000007 -530.723689133 17 5.282556787768e+02 -2.389752065242e+03 7.562857854228e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 939524096 MDV= 907444160 LenX= 907444160 LenY= 907427843 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523776 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33060401. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.73D-15 1.67D-09 XBig12= 3.39D+02 1.08D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.73D-15 1.67D-09 XBig12= 9.78D+01 1.85D+00. 57 vectors produced by pass 2 Test12= 5.73D-15 1.67D-09 XBig12= 3.97D-01 9.43D-02. 57 vectors produced by pass 3 Test12= 5.73D-15 1.67D-09 XBig12= 3.61D-04 1.74D-03. 43 vectors produced by pass 4 Test12= 5.73D-15 1.67D-09 XBig12= 4.63D-08 2.41D-05. 4 vectors produced by pass 5 Test12= 5.73D-15 1.67D-09 XBig12= 5.09D-12 2.28D-07. 2 vectors produced by pass 6 Test12= 5.73D-15 1.67D-09 XBig12= 8.01D-16 3.29D-09. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 277 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 100.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.571 -11.164 104.040 -3.382 -10.840 51.992 274.799 -39.023 232.168 -9.773 -29.091 88.711 (Enter /mnt/data/applications/G09/g09/l716.exe) PT536.600S 2018-03-16T14:56:55.000+01:00 -18.80753 -18.80107 -14.06196 -14.04235 -9.97350 -9.92796 -9.91524 -9.91339 -9.91299 -9.91143 -9.91036 -0.99038 -0.97146 -0.83371 -0.77991 -0.74344 -0.68925 -0.68042 -0.58414 -0.55406 -0.52109 -0.49393 -0.47810 -0.46042 -0.41847 -0.41088 -0.39859 -0.38630 -0.37930 -0.36845 -0.35342 -0.32656 -0.31548 -0.30749 -0.27274 -0.26386 -0.23431 -0.23164 -0.22807 -0.19018 -0.07109 -0.04406 -0.02719 0.01227 0.02705 0.05625 0.07317 0.09647 0.10773 0.11498 0.13026 0.13799 0.15850 0.16559 0.19511 0.20717 0.21217 0.25903 0.26336 0.26738 0.27611 0.29874 0.30668 0.33138 0.34571 0.36103 0.36375 0.36910 0.38636 0.38837 0.39880 0.40956 0.41749 0.42007 0.43497 0.45124 0.47067 0.47395 0.49461 0.51100 0.52648 0.55594 0.56905 0.59128 0.60960 0.62436 0.62991 0.65201 0.66385 0.67382 0.70280 0.72230 0.73748 0.76892 0.81082 0.83240 0.86267 0.89980 0.92920 0.93564 0.94684 0.97062 0.98808 1.04195 1.05972 1.10950 1.12320 1.16397 1.24830 1.31411 1.32596 1.44057 1.48167 1.54677 1.57854 22.27343 22.50596 22.55004 22.59047 22.65689 22.67468 22.76932 31.42978 31.50726 41.42078 41.43436 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O N N C C C C C C C H H H H H H H H -0.404210 -0.475699 -0.358318 -0.122842 0.374431 -0.360737 -0.393502 0.138044 -0.220529 -0.226733 -0.230599 0.258120 0.242055 0.229313 0.227789 0.230652 0.346501 0.366261 0.380003 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O N N C C C C C C C -0.037949 -0.095695 -0.011817 -0.122842 0.374431 -0.102617 -0.151447 0.138044 0.008784 0.001055 0.000053 0.00000 -2.10744236e-01 2.94741676e-01 -2.09025787e-01 1.44571244e+02 -1.11638511e+01 1.04040080e+02 -3.38229587e+00 -1.08403830e+01 5.19918181e+01 -6.7727 -5.0144 -0.0007 0.0003 0.0004 5.9562 61.6671 102.0757 137.6647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 61.6497 102.0753 137.6630 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