Gaussian 09 GINC-KIMIK2070 CBGUSER 000219777 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 249.61489999999986 0 1 AuxInfo=1/0/N:12,16,17,13,14,10,15,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32536.inp" -scrdir="/scratch/" chk=000219777.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 000219777 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 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 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 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 4 8 12 9 11 20 10 8 15 9 15 8 9 10 19 13 14 21 22 23 16 24 17 25 26 18 27 18 28 1.7237 1.372 1.3911 1.469 1.3911 1.4314 1.0247 1.3533 1.3807 1.3481 1.3661 1.3827 1.4437 1.4305 1.4348 1.0779 1.4155 1.4053 1.1064 1.1064 1.108 1.3929 1.0884 1.3958 1.0965 1.1042 1.398 1.0908 1.3962 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 8 9 9 11 2 8 9 8 8 9 2 2 5 3 3 6 4 4 7 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 11 20 20 10 15 15 9 10 10 5 7 7 6 7 7 7 19 19 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 18 27 27 18 28 28 16 17 17 110.9331 121.4652 127.6017 128.8249 115.7245 115.4507 107.879 113.6007 118.953 116.2828 105.0544 138.6627 129.3862 106.121 124.4929 121.941 118.6378 119.4212 110.0125 122.2279 127.7596 115.6354 124.1504 120.2142 110.6403 110.6395 109.8406 108.0749 108.7977 108.7921 119.9078 120.8741 119.2181 119.6526 121.1474 119.2 127.2494 117.6376 115.113 119.0787 120.4441 120.4772 119.4776 120.054 120.4684 119.0614 119.2695 121.6691 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 8 12 4 4 12 12 4 4 4 8 8 8 11 11 20 20 9 9 20 20 2 2 15 15 8 8 15 15 9 9 9 9 10 10 8 8 10 10 8 8 9 9 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 13 13 27 27 14 14 28 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 10 10 5 7 5 7 21 22 23 21 22 23 6 7 6 7 13 14 13 14 7 19 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 4 19 4 19 16 24 16 24 17 25 17 25 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 16 0.0001 -179.9938 179.9951 -0.0011 -0.0115 179.9923 -59.6888 60.0575 -179.8194 120.3184 -119.9352 0.1879 -0.0182 179.9809 179.9923 -0.0086 -179.9543 0.0477 0.0352 -179.9628 0.001 -179.9981 -179.9955 0.0001 -0.0022 179.9973 -179.9981 0.0028 0.0008 -179.9987 179.9996 0.0032 0.0016 -179.9948 179.9963 -0.0045 -0.0066 179.9926 -0.0016 179.9974 -179.9989 0.0001 -179.9941 0.008 0.004 -179.9939 179.9965 -0.0027 -0.0014 179.9994 -0.0022 180.0 179.9957 -0.0021 -0.0029 179.996 179.9963 -0.0048 179.9973 -0.0022 -0.0049 179.9957 -179.9947 0.0047 0.0064 -179.9941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 154 168 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7470 LenP2D= 24595. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 5.75D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 154 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00780 0.01277 0.01280 0.01543 0.01644 0.01688 0.01722 0.01756 0.01786 0.01810 0.01827 0.01896 0.01945 0.01966 0.02035 0.02081 0.02116 0.02118 0.02126 0.02137 0.02142 0.02154 0.02174 0.07424 0.07701 0.13398 0.15779 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16018 0.16131 0.18636 0.21902 0.22373 0.23235 0.23703 0.24083 0.24639 0.24986 0.25000 0.25000 0.25047 0.27868 0.30163 0.32817 0.32954 0.32980 0.33237 0.33948 0.34226 0.34687 0.34929 0.35469 0.36204 0.36645 0.37344 0.39086 0.39971 0.40762 0.41729 0.43584 0.43815 0.44532 0.44995 0.45831 0.46188 0.46524 0.47719 0.48304 0.49408 0.51987 0.53000 0.53637 0.60925 RFO step: Lambda=-2.35277236D-06. 1 2 0.00087767 0.00000053 0.00000035 0.00000005 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 R26 R27 R28 R29 R30 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 3.44817 2.64339 2.61223 2.76222 2.61728 2.68483 1.93176 2.57759 2.58772 2.56589 2.58516 2.59744 2.70666 2.71697 2.71045 2.05841 2.68948 2.68632 2.08340 2.08348 2.08069 2.66056 2.07432 2.66599 2.06143 2.06707 2.66215 2.06669 2.65900 2.06746 1.94731 2.10948 2.22639 2.28796 1.99704 1.99818 1.84274 1.95838 2.06880 2.01621 1.83191 2.43507 2.21753 1.86214 2.20352 2.11105 2.08765 2.08449 1.94067 2.06342 2.27909 2.03763 2.16254 2.08301 1.92420 1.92449 1.87764 1.90469 1.91645 1.91630 2.10916 2.09827 2.07576 2.09026 2.07562 2.11730 2.23498 2.03323 2.01498 2.07446 2.10343 2.10530 2.09238 2.09107 2.09974 2.07982 2.08626 2.11710 -0.00008 -3.14135 -3.14109 0.00006 0.00016 3.14131 -1.04880 1.05551 -3.13824 2.09317 -2.08571 0.00372 -0.00201 3.14017 3.13945 -0.00155 3.13905 -0.00289 -0.00241 3.13884 0.00006 -3.14134 3.14119 0.00012 0.00020 -3.14142 -3.14133 -0.00033 -0.00009 3.14153 3.14154 -0.00049 -0.00002 3.14114 3.14159 0.00058 -0.00006 -3.14107 -0.00003 3.14135 -3.14157 -0.00020 3.14143 -0.00025 0.00016 -3.14152 -3.14120 0.00059 0.00005 -3.14135 -0.00009 3.14147 3.14158 -0.00004 -0.00032 3.14112 3.14108 -0.00067 -3.14140 -0.00018 0.00022 3.14144 -3.14158 0.00039 0.00017 -3.14105 -0.00010 0.00012 -0.00024 0.00004 0.00012 0.00028 -0.00006 -0.00010 0.00003 -0.00008 -0.00010 -0.00002 0.00046 -0.00015 -0.00013 0.00004 -0.00005 -0.00013 0.00002 0.00002 0.00001 0.00027 -0.00005 0.00016 -0.00001 0.00001 -0.00012 -0.00007 0.00004 -0.00009 -0.00026 0.00006 0.00020 -0.00006 0.00002 0.00003 0.00040 -0.00006 0.00006 0.00010 0.00007 -0.00017 0.00010 0.00005 -0.00015 0.00011 -0.00002 -0.00008 -0.00026 0.00029 -0.00003 -0.00008 -0.00003 0.00010 0.00002 0.00002 0.00013 -0.00003 -0.00007 -0.00007 -0.00006 -0.00001 0.00006 0.00001 -0.00001 0.00000 0.00013 -0.00012 -0.00001 -0.00009 0.00005 0.00004 -0.00012 0.00010 0.00003 -0.00005 -0.00011 0.00016 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00049 0.00009 -0.00045 -0.00001 0.00030 0.00083 -0.00014 -0.00030 0.00009 -0.00019 -0.00032 -0.00015 0.00119 -0.00038 -0.00025 0.00002 -0.00016 -0.00042 0.00010 0.00011 0.00004 0.00069 -0.00020 0.00037 0.00001 0.00006 -0.00036 -0.00029 0.00003 -0.00034 -0.00074 0.00001 0.00073 -0.00047 0.00015 0.00032 0.00126 -0.00024 -0.00003 0.00055 0.00025 -0.00080 0.00059 0.00007 -0.00066 0.00035 -0.00005 -0.00030 -0.00084 0.00147 -0.00064 -0.00022 -0.00020 0.00042 0.00008 0.00011 0.00079 -0.00026 -0.00036 -0.00036 -0.00024 -0.00016 0.00041 0.00007 -0.00004 -0.00002 0.00067 -0.00065 -0.00002 -0.00041 0.00031 0.00010 -0.00061 0.00060 0.00002 -0.00027 -0.00050 0.00078 0.00037 0.00025 -0.00019 -0.00022 -0.00006 -0.00009 0.00020 0.00001 0.00011 0.00007 -0.00013 -0.00003 -0.00016 -0.00035 -0.00010 -0.00029 -0.00038 -0.00054 -0.00044 -0.00061 -0.00037 -0.00012 0.00005 0.00008 -0.00004 -0.00010 -0.00009 0.00009 -0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00013 -0.00006 0.00014 -0.00005 0.00024 -0.00005 0.00024 -0.00005 -0.00013 -0.00018 0.00003 -0.00002 0.00019 0.00008 0.00001 -0.00009 -0.00006 -0.00003 -0.00002 0.00002 -0.00002 -0.00008 0.00009 0.00002 0.00011 0.00006 0.00008 0.00002 -0.00007 -0.00002 -0.00001 0.00004 -0.00052 0.00008 -0.00044 -0.00002 0.00030 0.00084 -0.00014 -0.00031 0.00009 -0.00019 -0.00033 -0.00016 0.00119 -0.00039 -0.00025 0.00001 -0.00016 -0.00044 0.00011 0.00011 0.00004 0.00070 -0.00021 0.00037 0.00001 0.00007 -0.00037 -0.00030 0.00003 -0.00035 -0.00072 -0.00001 0.00073 -0.00052 0.00017 0.00035 0.00124 -0.00023 -0.00004 0.00056 0.00024 -0.00080 0.00062 0.00006 -0.00067 0.00033 -0.00004 -0.00029 -0.00082 0.00148 -0.00066 -0.00021 -0.00022 0.00043 0.00008 0.00011 0.00079 -0.00026 -0.00036 -0.00036 -0.00025 -0.00017 0.00041 0.00007 -0.00004 -0.00003 0.00068 -0.00065 -0.00003 -0.00042 0.00032 0.00010 -0.00062 0.00060 0.00002 -0.00028 -0.00051 0.00079 0.00036 0.00024 -0.00019 -0.00022 -0.00006 -0.00009 0.00021 0.00001 0.00011 0.00007 -0.00013 -0.00003 -0.00016 -0.00034 -0.00009 -0.00028 -0.00037 -0.00054 -0.00044 -0.00060 -0.00037 -0.00012 0.00005 0.00008 -0.00004 -0.00010 -0.00009 0.00009 -0.00005 0.00001 -0.00001 -0.00004 -0.00001 -0.00004 0.00013 -0.00006 0.00014 -0.00005 0.00024 -0.00005 0.00023 -0.00005 -0.00013 -0.00018 0.00003 -0.00002 0.00018 0.00008 0.00001 -0.00008 -0.00006 -0.00003 -0.00001 0.00002 -0.00002 -0.00008 0.00008 0.00002 0.00011 0.00006 0.00008 0.00002 -0.00007 -0.00002 -0.00001 0.00004 3.44765 2.64346 2.61179 2.76220 2.61758 2.68567 1.93161 2.57728 2.58781 2.56570 2.58482 2.59728 2.70784 2.71658 2.71020 2.05842 2.68932 2.68589 2.08351 2.08359 2.08074 2.66126 2.07411 2.66636 2.06144 2.06714 2.66178 2.06639 2.65903 2.06711 1.94659 2.10947 2.22712 2.28745 1.99721 1.99853 1.84398 1.95815 2.06875 2.01677 1.83215 2.43427 2.21815 1.86220 2.20284 2.11138 2.08760 2.08420 1.93986 2.06490 2.27843 2.03743 2.16232 2.08344 1.92428 1.92459 1.87844 1.90444 1.91609 1.91594 2.10891 2.09810 2.07617 2.09033 2.07558 2.11727 2.23566 2.03257 2.01496 2.07404 2.10375 2.10540 2.09176 2.09167 2.09975 2.07954 2.08575 2.11789 0.00029 -3.14111 -3.14128 -0.00015 0.00010 3.14122 -1.04859 1.05552 -3.13813 2.09323 -2.08584 0.00370 -0.00217 3.13983 3.13935 -0.00183 3.13867 -0.00342 -0.00285 3.13824 -0.00031 -3.14146 3.14123 0.00020 0.00016 -3.14152 -3.14142 -0.00023 -0.00013 3.14154 3.14153 -0.00053 -0.00003 3.14109 -3.14147 0.00052 0.00008 -3.14111 0.00022 3.14130 -3.14134 -0.00025 3.14130 -0.00043 0.00018 -3.14154 -3.14101 0.00067 0.00006 -3.14144 -0.00015 3.14144 3.14157 -0.00002 -0.00033 3.14104 3.14117 -0.00064 -3.14129 -0.00012 0.00030 3.14146 3.14153 0.00037 0.00016 -3.14100 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000458 0.000095 0.004574 0.000878 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.215739e-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 R26 R27 R28 R29 R30 1 2 2 2 3 3 3 4 5 5 6 6 7 7 7 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 4 8 12 9 11 20 10 8 15 9 15 8 9 10 19 13 14 21 22 23 16 24 17 25 26 18 27 18 28 1.8247 1.3988 1.3823 1.4617 1.385 1.4208 1.0222 1.364 1.3694 1.3578 1.368 1.3745 1.4323 1.4378 1.4343 1.0893 1.4232 1.4215 1.1025 1.1025 1.1011 1.4079 1.0977 1.4108 1.0909 1.0938 1.4088 1.0936 1.4071 1.0941 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 4 4 8 9 9 11 2 8 9 8 8 9 2 2 5 3 3 6 4 4 7 3 3 13 2 2 2 21 21 22 11 11 16 11 11 17 5 5 6 13 13 18 14 14 18 1 1 16 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 12 12 11 20 20 10 15 15 9 10 10 5 7 7 6 7 7 7 19 19 13 14 14 21 22 23 22 23 23 16 24 24 17 25 25 6 26 26 18 27 27 18 28 28 16 17 17 111.5728 120.8644 127.5628 131.0906 114.4218 114.4876 105.5814 112.2072 118.5332 115.5203 104.9607 139.519 127.0553 106.6926 126.2521 120.9542 119.6133 119.4325 111.1925 118.2252 130.5823 116.7478 123.9043 119.3479 110.2485 110.2649 107.581 109.1308 109.8044 109.796 120.8459 120.2219 118.9323 119.763 118.9245 121.3125 128.0547 116.4952 115.4501 118.8578 120.5175 120.6248 119.8846 119.8094 120.306 119.1652 119.534 121.3008 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-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 = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-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 = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002 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 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 8 12 4 4 12 12 4 4 4 8 8 8 11 11 20 20 9 9 20 20 2 2 15 15 8 8 15 15 9 9 9 9 10 10 8 8 10 10 8 8 9 9 3 3 14 14 3 3 13 13 11 11 24 24 11 11 25 25 13 13 27 27 14 14 28 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 8 8 8 8 12 12 12 12 12 12 9 9 9 9 11 11 11 11 10 10 8 8 15 15 9 9 15 15 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 10 10 5 7 5 7 21 22 23 21 22 23 6 7 6 7 13 14 13 14 7 19 2 7 6 26 3 7 5 26 2 5 2 5 3 6 3 6 4 19 4 19 16 24 16 24 17 25 17 25 18 27 18 27 18 28 18 28 1 17 1 17 1 16 1 -0.0044 -179.9862 -179.9712 0.0035 0.009 179.9838 -60.0918 60.4762 -179.8081 119.9296 -119.5024 0.2133 -0.1153 179.9187 179.8771 -0.089 179.8542 -0.1653 -0.1382 179.8423 0.0036 -179.9856 179.9767 0.0067 0.0113 -179.9901 -179.9849 -0.0188 -0.0051 179.9963 179.9969 -0.0281 -0.0012 179.9738 -180.0004 0.0331 -0.0032 -179.9698 -0.0015 179.9859 -179.9989 -0.0115 179.9905 -0.0143 0.0091 -179.9957 -179.9772 0.0336 0.0028 -179.9864 -0.0054 179.9931 179.9993 -0.0022 -0.0181 179.9729 179.9707 -0.0383 -179.989 -0.0103 0.0125 179.9912 180.0009 0.0222 0.0099 -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|-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 0 0 0 0 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,10,15,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.526378 0.000000 5.930061 4.691427 0.000000 10.387657 1.371987 4.458525 0.000000 9.345254 2.505812 4.253724 3.622029 0.000000 6.898898 4.112482 2.410841 4.613287 2.446630 0.000000 8.283621 2.265956 2.426705 2.284556 2.499656 2.415033 0.000000 9.353989 1.391082 3.716880 2.276229 1.380734 2.742798 1.443674 0.000000 6.940216 3.595435 1.391102 3.707474 2.862664 1.366096 1.430483 2.441184 0.000000 9.093164 2.203153 3.186244 1.353318 3.622065 3.830719 1.434813 2.284496 2.680879 0.000000 4.501832 6.064297 1.431351 5.889371 5.276113 3.011527 3.803266 4.984744 2.545704 4.613423 0.000000 11.901671 1.468954 6.130305 2.478742 3.165005 5.266128 3.705785 2.566441 4.963564 3.602827 7.477374 0.000000 3.987688 7.058483 2.409441 6.651828 6.580325 4.404656 4.809823 6.126282 3.751197 5.308456 1.415467 8.513052 0.000000 3.994019 6.671614 2.506366 6.755180 5.351896 2.906474 4.512543 5.422130 3.093381 5.585965 1.405273 7.987317 2.445469 0.000000 8.172879 3.632649 3.659898 4.513097 1.348108 1.382746 2.738399 2.283477 2.367925 4.124341 4.392158 4.484800 5.777735 4.210317 0.000000 2.695708 8.388021 3.699719 8.033533 7.702873 5.380404 6.125635 7.385469 4.960014 6.694444 2.430996 9.830024 1.392880 2.817155 6.760536 0.000000 2.697045 8.066994 3.762230 8.120160 6.687095 4.244344 5.896002 6.814806 4.483963 6.916741 2.421541 9.380770 2.808155 1.395793 5.484963 2.439973 0.000000 1.723735 8.813287 4.206690 8.664786 7.731363 5.297377 6.564777 7.663264 5.236363 7.374566 2.778098 10.199894 2.405693 2.411563 6.620299 1.398019 1.396218 0.000000 8.892788 3.230641 3.209214 2.132880 4.642017 4.473013 2.261557 3.338553 3.170272 1.077895 4.549327 4.564465 4.960466 5.713681 4.997444 6.349200 6.952805 7.206383 0.000000 6.387348 4.683756 1.024665 4.153979 4.783081 3.298877 2.543253 3.973289 2.054869 2.804753 2.087881 6.152614 2.508738 3.382171 4.422725 3.899681 4.509376 4.696131 2.510397 0.000000 12.479816 2.127881 6.681397 2.801742 3.919816 5.949709 4.291002 3.281902 5.581056 4.005567 8.044338 1.106440 9.022930 8.608502 5.210150 10.354231 9.997383 10.775207 4.869935 6.628982 0.000000 12.477988 2.127876 6.680297 2.804140 3.916171 5.946827 4.290116 3.279885 5.579334 4.006722 8.042923 1.106445 9.022295 8.606133 5.206490 10.353337 9.995003 10.773508 4.871772 6.628712 1.791111 0.000000 11.963735 2.119065 6.410739 3.384497 2.766373 5.128915 4.064348 2.694489 5.120084 4.314829 7.665329 1.108036 8.820161 7.984659 4.109368 10.076030 9.356355 10.297829 5.349687 6.601662 1.800566 1.800507 0.000000 4.841496 6.947673 2.617605 6.339354 6.863227 4.924373 4.790646 6.198716 4.004723 4.988399 2.183866 8.416627 1.088397 3.435815 6.244542 2.145869 3.896528 3.390456 4.440506 2.265317 8.866871 8.867032 8.854957 0.000000 4.851990 6.238533 2.786826 6.539249 4.592991 2.194617 4.254747 4.903052 2.845186 5.510228 2.184281 7.450640 3.446780 1.096490 3.346252 3.913570 2.154958 3.401924 5.841800 3.789908 8.107721 8.104657 7.316197 4.354631 0.000000 8.326888 4.577057 4.512978 5.560640 2.101798 2.104068 3.841420 3.294840 3.336494 5.227104 5.002435 5.230742 6.417022 4.518250 1.104162 7.246340 5.638324 6.898928 6.098517 5.365954 5.949644 5.945407 4.661664 7.011003 3.501138 0.000000 2.845546 9.207626 4.569727 8.734217 8.693100 6.418461 6.966944 8.286058 5.895530 7.381748 3.424468 10.666539 2.160920 3.907876 7.801126 1.090776 3.425696 2.165899 6.905823 4.584124 11.156957 11.156512 10.980297 2.476875 5.004241 8.320737 0.000000 2.848610 8.684610 4.659564 8.875078 7.048011 4.671896 6.606760 7.369065 5.176324 7.736447 3.413044 9.923958 3.899612 2.160002 5.760677 3.426595 1.091502 2.164787 7.868775 5.486376 10.564621 10.561717 9.787249 4.987959 2.477400 5.703428 4.322953 0.000000 1.4478162 0.1415789 0.1290739 -14.00651 -10.00958 -9.98777 -9.97454 -9.96704 -9.95920 -9.94708 -9.94697 -9.93420 -9.92394 -9.92237 -9.91751 -9.90903 -9.18675 -7.01199 -6.99865 -6.99812 -0.99176 -0.92358 -0.88908 -0.83200 -0.81906 -0.78714 -0.77390 -0.73728 -0.69994 -0.68155 -0.65785 -0.62519 -0.60103 -0.58116 -0.56667 -0.53773 -0.52248 -0.50565 -0.47809 -0.46965 -0.44585 -0.44480 -0.42638 -0.42045 -0.41246 -0.40377 -0.40317 -0.39890 -0.39153 -0.37311 -0.36725 -0.35402 -0.34890 -0.33846 -0.32754 -0.30328 -0.27195 -0.26474 -0.26122 -0.25073 -0.24465 -0.24367 -0.22818 -0.21314 -0.19354 -0.08450 -0.05612 -0.04866 -0.02810 -0.01202 0.02047 0.02974 0.07384 0.08498 0.08975 0.09085 0.09981 0.11032 0.11683 0.12568 0.12878 0.13993 0.14478 0.14779 0.15626 0.16059 0.17356 0.18711 0.19325 0.20491 0.21383 0.21427 0.22781 0.23464 0.24195 0.24559 0.25459 0.25829 0.26779 0.27236 0.28042 0.28541 0.28937 0.30035 0.30290 0.31674 0.32238 0.32754 0.33466 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2.172974 5.826849 3.443360 1.094051 2.174964 7.991373 5.493231 10.581852 10.581006 9.754935 5.011110 2.521637 5.785172 4.345464 0.000000 1.4496813 0.1384567 0.1264887 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 8778 NPrTT= 44958 LenC2= 7448 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.80252676034 -1195.83592376396 -0.033397003614 -1195.99000166760 -0.154077903637 -1196.00026002247 -0.010258354870 -1196.02990150011 -0.029641477639 -1196.03221773670 -0.002316236600 -1196.03260945708 -0.000391720371 -1196.03263340645 -0.000023949370 -1196.03264344973 -0.000010043287 -1196.03269922459 -0.000055774854 -1196.03269944036 -0.000000215768 -1196.03269938821 0.000000052141 -1196.03269958016 -0.000000191948 -1196.03269959543 -0.000000015270 -1196.03269959577 -0.000000000342 -1196.03269959582 -0.000000000049 -1196.03269959580 0.000000000020 -1196.03269960 17 1.191625834533e+03 -5.347672047238e+03 1.688968020510e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.74117520e-01 -7.88948826e-01 5.93527896e-02 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 17 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.046920179 0.007557090 -0.000572802 -0.002586205 0.021829162 -0.001620486 -0.002932755 0.011211862 -0.000843570 0.011155875 -0.023717746 0.001788423 0.014570051 -0.007255675 0.000551203 0.000011076 0.003834632 -0.000344859 0.011935130 0.003681617 -0.000275023 -0.013590114 0.004328547 -0.000290891 -0.001650186 -0.003290542 0.000280952 -0.005954081 0.016840614 -0.001296930 0.017939671 -0.012818711 0.000973054 0.004268153 -0.000035539 0.000001321 0.003158161 0.001133520 -0.000084005 0.007895465 0.016133059 -0.001231165 -0.010076601 -0.003100685 0.000222378 -0.003286485 -0.007200694 0.000548666 -0.001790552 0.003204061 -0.000238352 0.022620539 -0.003037421 0.000203984 0.002300687 -0.009622414 0.000728678 -0.000332918 0.003406850 -0.000255041 -0.002685493 -0.000140506 -0.001036687 -0.002647631 0.000011804 0.001038145 -0.004729435 -0.004722090 0.000347777 0.002868947 -0.005026054 0.000375825 0.000841037 -0.006642544 0.000525284 0.002305314 -0.006592229 0.000496822 -0.001805011 -0.001297484 0.000094772 -0.000882460 0.001327517 -0.000087473 0.046920179 0.008728698 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1196.04082749991 -1196.04095280448 -0.000125304575 -1196.04093515895 0.000017645532 -1196.04095705519 -0.000021896238 -1196.04100198728 -0.000044932089 -1196.04100157624 0.000000411032 -1196.04100223433 -0.000000658085 -1196.04100236140 -0.000000127068 -1196.04100240965 -0.000000048254 -1196.04100241006 -0.000000000409 -1196.04100241013 -0.000000000073 -1196.04100241013 -0.000000000002 -1196.04100241 12 1.191330989860e+03 -5.330315519588e+03 1.680403218850e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953170. IVT= 150894 IEndB= 150894 NGot= 402653184 MDV= 166264575 LenX= 166264575 LenY= 166220870 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= 21736 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.703488 -14.089696 -14.065743 -14.047287 -14.015580 -14.010503 -10.014133 -9.988075 -9.975375 -9.972969 -9.968893 -9.949873 -9.943671 -9.938305 -9.930349 -9.929595 -9.924978 -9.915420 -9.182490 -7.008240 -6.994509 -6.994216 -0.985144 -0.928731 -0.894391 -0.827338 -0.809923 -0.787877 -0.765895 -0.739241 -0.698620 -0.685818 -0.657752 -0.628933 -0.601356 -0.582304 -0.570458 -0.538308 -0.522456 -0.505654 -0.477902 -0.471179 -0.445198 -0.443527 -0.425080 -0.417121 -0.413030 -0.406632 -0.406310 -0.398872 -0.392963 -0.373341 -0.366269 -0.350567 -0.347341 -0.336754 -0.327864 -0.300321 -0.270437 -0.266985 -0.266501 -0.251919 -0.250071 -0.245334 -0.229425 -0.219189 -0.197566 -0.089569 -0.058798 -0.052554 -0.031723 -0.015953 -0.015470 0.026377 0.075860 0.080697 0.084869 0.090749 0.094775 0.105972 0.113182 0.123761 0.130144 0.137892 0.138903 0.149831 0.152363 0.163289 0.168018 0.185224 0.189432 0.201978 0.209882 0.214301 0.227183 0.230378 0.240038 0.242373 0.251353 0.255899 0.266758 0.273831 0.276954 0.284125 0.288622 0.296782 0.301501 0.315746 0.320277 0.327734 0.329684 0.334068 0.344126 0.346386 0.358504 0.364402 0.368592 0.374574 0.387402 0.388472 0.398864 0.411151 0.412818 0.414599 0.420642 0.446457 0.452087 0.467315 0.473478 0.476015 0.492708 0.504301 0.516309 0.520244 0.521090 0.551416 0.567220 0.581994 0.585368 0.597771 0.605054 0.611217 0.622523 0.650967 0.656049 0.664311 0.677410 0.688361 0.702955 0.706416 0.711218 0.733488 0.775884 0.783165 0.824298 0.831529 0.852232 0.869010 0.888550 0.906556 0.919783 0.951387 0.953426 0.968146 0.978803 1.006740 1.024618 1.029575 1.044726 1.053689 1.088190 1.110194 1.134529 1.155427 1.168688 1.179794 1.196752 1.215931 1.278638 1.322963 1.364408 1.366072 1.432917 1.456679 1.475193 1.548948 5.874372 5.906043 5.909354 8.806630 22.255154 22.343209 22.468421 22.518591 22.538027 22.556262 22.560946 22.591529 22.611355 22.678870 22.704463 22.759627 31.429405 31.473198 31.481671 31.526102 31.550767 217.708263 137.016903 22.045339 22.044704 22.048769 22.046044 22.045449 15.956344 15.953076 15.956081 15.957092 15.956609 15.953959 15.956871 15.951417 15.954680 15.955114 15.954730 15.954112 21.398111 20.479119 20.497569 20.497549 1.886033 1.857177 1.911380 2.013982 1.969220 1.899790 2.234730 1.986783 1.616961 1.961964 1.740191 1.808126 1.721954 1.514491 1.671181 1.647800 1.361713 1.496119 1.665496 1.648653 1.129087 1.712525 1.470857 1.540712 1.347318 1.143756 1.529672 1.433756 1.252091 1.109825 1.267351 1.217137 1.896947 1.347269 1.381921 1.568269 2.334432 1.752159 2.026560 1.571810 1.998991 1.152441 1.637241 1.925730 1.724255 1.804345 1.548291 1.656697 1.746385 2.638418 1.946672 1.333824 1.861210 1.960900 1.694227 1.404304 1.977121 1.520333 1.463745 1.630713 1.402733 1.818997 1.314050 1.324307 1.662551 0.919175 1.582560 1.479836 1.269429 1.628581 1.104846 1.461900 1.615083 1.891435 1.224319 1.949741 1.450464 1.820745 1.284386 1.745523 1.387057 1.888976 1.339317 1.452447 2.246764 1.326594 1.404189 1.711127 1.773871 1.743446 2.024151 1.847651 1.430548 1.747246 1.415702 2.289010 1.467683 2.416174 1.929705 2.227719 2.516231 1.470578 2.568656 2.204006 2.129404 1.510348 2.539844 2.983537 2.072794 1.596853 2.627625 2.597683 2.079802 3.182570 2.092436 2.364832 2.770799 2.053291 2.968854 2.304928 2.801398 2.183963 2.143564 2.545903 2.490285 3.188899 2.367511 2.080519 2.494736 2.712710 2.909819 2.572033 2.576458 2.657312 2.743589 2.946536 2.766676 2.683096 2.875091 2.780132 2.787434 2.714502 2.891273 2.960595 2.975680 2.801414 2.619112 2.529592 3.160777 2.691930 3.026374 2.903518 2.733311 2.807911 2.832170 2.763970 2.742110 3.360751 3.789868 3.425941 3.514204 3.835353 3.813674 3.956260 16.519398 16.515350 16.580282 34.860113 57.409363 57.410338 57.397763 57.407412 57.392566 57.407322 57.407246 57.400130 57.393548 57.396434 57.391376 57.383009 80.092485 80.057614 80.061881 80.071703 80.068474 561.919718 1.191330989860D+03 PT1141.900S 2017-11-27T18:32:03.000+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 25 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.013807 -0.148636 -0.459410 -0.000857 -0.031706 -0.124952 -0.022101 0.126632 0.240294 -0.418004 0.483200 -0.606801 -0.456590 -0.298031 -0.344021 -0.184142 -0.210393 -0.170775 0.257050 0.314773 0.248993 0.248962 0.261863 0.230224 0.325664 0.243604 0.254205 0.254761 0.00000 -14.01050 -10.01413 -9.98807 -9.97537 -9.97297 -9.96889 -9.94987 -9.94367 -9.93830 -9.93035 -9.92959 -9.92498 -9.91542 -9.18249 -7.00824 -6.99451 -6.99422 -0.98514 -0.92873 -0.89439 -0.82734 -0.80992 -0.78788 -0.76589 -0.73924 -0.69862 -0.68582 -0.65775 -0.62893 -0.60136 -0.58230 -0.57046 -0.53831 -0.52246 -0.50565 -0.47790 -0.47118 -0.44520 -0.44353 -0.42508 -0.41712 -0.41303 -0.40663 -0.40631 -0.39887 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-0.08096 -0.34349 -0.62322 0.26712 0.06774 -0.13938 3.57105 0.14708 0.55681 0.44547 1.42558 -0.57670 1.17070 -1.30660 -0.00010 0.10004 -0.03630 -0.23876 -0.06694 -0.00418 0.01406 -0.10972 0.00635 0.12003 -0.03249 -0.01680 -0.00571 -0.00625 0.01776 -0.07390 -0.00702 -0.02147 -0.02268 0.01650 0.03617 -0.04875 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 0.74383 1.22402 0.97456 1.01042 1.08742 0.92832 1.78228 1.80275 1.80252 0.22889 0.22732 0.22792 0.66293 0.92329 0.91402 0.57562 0.96110 0.98328 1.15926 0.83096 0.83459 0.70922 0.99236 0.92016 1.13929 0.11218 0.07224 0.39586 1.15908 0.83117 0.81888 0.75432 0.96801 0.98948 1.17562 0.10795 0.17290 0.46654 1.16011 0.82999 0.91524 0.81745 1.03767 0.88223 0.88568 0.12355 0.06525 0.29074 1.15976 0.83031 0.88776 0.74534 1.05953 0.98429 0.88478 0.13403 0.05596 0.29924 1.15968 0.83038 0.87877 0.74909 1.10882 0.94475 0.89671 0.24310 -0.01643 0.32344 1.17419 0.81398 0.74409 0.45400 0.90691 0.90211 0.85904 -0.04683 -0.06098 0.26015 1.17429 0.81406 0.76832 0.25498 0.86215 0.89750 0.83060 0.04282 0.00400 0.20194 1.17437 0.81405 0.77229 0.25898 0.88484 0.88103 0.79016 0.03198 -0.01354 0.17670 1.17432 0.81412 0.75790 0.54839 0.84486 0.94766 0.82051 0.11022 0.15470 0.24407 1.17438 0.81412 0.76514 0.30754 0.80891 0.95082 0.81376 -0.09561 -0.20542 0.19772 1.17422 0.81437 0.73682 0.70057 0.77184 0.96104 0.96927 0.08371 0.18976 0.20730 1.17434 0.81411 0.74760 0.55371 0.91354 0.91735 0.79665 0.11299 0.15393 0.26451 1.17436 0.81405 0.75465 0.54752 0.93451 0.92785 0.76205 0.03029 0.13494 0.23077 1.17447 0.81418 0.78354 0.46624 0.84221 0.96212 0.74924 0.20306 0.14650 0.20843 1.17438 0.81411 0.75422 0.51284 0.92398 0.92057 0.77237 0.04647 0.03901 0.22682 1.17438 0.81406 0.75318 0.53651 0.91347 0.93694 0.76483 -0.02358 0.10167 0.23295 1.17449 0.81401 0.74870 0.64814 0.75226 0.94591 0.83887 -0.04267 -0.01172 0.25270 0.51279 0.22980 0.49799 0.18565 0.50904 0.24279 0.50905 0.24282 0.50477 0.23171 0.51483 0.26052 0.50252 0.17065 0.51548 0.23652 0.51146 0.23318 0.51115 0.23462 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 25 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.060520 -0.166128 -0.443958 -0.007911 -0.041002 -0.118298 -0.006669 0.149350 0.229124 -0.416762 0.468623 -0.608901 -0.448742 -0.310980 -0.349996 -0.184768 -0.204418 -0.120696 0.257404 0.316363 0.248170 0.248130 0.263520 0.224650 0.326829 0.247998 0.255361 0.254227 0.00000 7.73961654e-01 -7.96614917e-01 6.09329498e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9672 -2.0248 0.1549 2.8273 -119.3172 -104.2476 -115.1570 6.4621 -0.4961 -0.7773 -6.4099 8.6597 -2.2498 6.4621 -0.4961 -0.7773 306.3028 -9.3766 2.1935 -7.2859 8.2994 0.0924 53.1078 -0.4586 1.2533 4.4693 -9304.1208 -935.8913 -133.0606 227.0137 -18.8718 72.4106 23.3287 -2.9970 37.9157 -1763.0394 -1595.9678 -209.8539 13.2715 -4.4210 7.5620 0 -1196.0410024 7.696E-9 1.623E-4 -4.7656217,6.43827,-1.6726483,4.8044436,-0.3688184,-0.5778856 C01 [X(C12H10Cl1N5)] 0.7739617 -0.7966149 0.0609329 @ 0.000099541 0.000000399 -0.000000317 0.000140773 0.000307429 -0.000030888 0.000216091 -0.000305747 0.000031229 -0.000412227 0.000301081 -0.000002608 -0.000115306 0.000166557 -0.000013420 0.000109552 -0.000048645 0.000003870 -0.000278156 -0.000102302 0.000016934 0.000594105 -0.000047586 0.000011056 0.000029624 0.000048831 -0.000018585 0.000060466 -0.000342278 0.000011544 -0.000445772 0.000232618 -0.000027462 -0.000126216 -0.000031625 0.000001922 0.000352695 -0.000098414 0.000008186 0.000228314 -0.000210664 0.000017490 -0.000011969 -0.000203127 0.000016304 -0.000474611 0.000034231 -0.000005171 -0.000235815 0.000336895 -0.000026546 0.000159684 -0.000191416 0.000012495 -0.000155113 0.000024120 -0.000002331 -0.000005118 0.000059377 -0.000001198 0.000034688 0.000012230 0.000011698 0.000037478 0.000011948 -0.000010820 0.000091928 0.000009819 0.000001322 0.000016448 0.000054910 -0.000007052 -0.000002239 -0.000005759 0.000002613 0.000050828 0.000019825 0.000000816 0.000041017 0.000063494 -0.000008016 -0.000000691 -0.000096199 0.000006934 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,10,15,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000219777 EM64L-G09RevD.01 27-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H10ClN5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.61489999999986 0 1 AuxInfo=1/0/N:12,16,17,13,14,10,15,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3711.inp" -scrdir="/scratch/" chk=000219777-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 000219777 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 35 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 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 3 2 2 2 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 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| 0.000644 0.000166 0.012942 0.003707 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.613810e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1262.5402433359 208 484 208 67 67 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 28 28 28 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 0 0 0 0 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,10,15,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.671816 0.000000 6.060587 4.698036 0.000000 10.566532 1.398819 4.508680 0.000000 9.515453 2.463186 4.252999 3.624621 0.000000 7.059632 4.094535 2.395571 4.642316 2.456373 0.000000 8.439779 2.258260 2.439950 2.309161 2.499254 2.423140 0.000000 9.495081 1.382333 3.706295 2.299885 1.369363 2.728945 1.432300 0.000000 7.093359 3.587358 1.385004 3.740188 2.868003 1.368006 1.437757 2.427561 0.000000 9.256025 2.200497 3.224685 1.364000 3.608916 3.840772 1.434310 2.273637 2.694713 0.000000 4.642266 6.067403 1.420751 5.929415 5.293829 3.024168 3.816044 4.979422 2.554090 4.638852 0.000000 12.032721 1.461703 6.124058 2.488196 3.099289 5.228928 3.689496 2.551668 4.942176 3.594874 7.467472 0.000000 4.105377 7.071754 2.421603 6.696211 6.603547 4.424735 4.827537 6.127759 3.766753 5.340684 1.423213 8.515945 0.000000 4.117945 6.695743 2.508480 6.821040 5.397809 2.942864 4.552607 5.443009 3.126953 5.634731 1.421542 7.994452 2.455497 0.000000 8.330793 3.597914 3.637083 4.523317 1.357811 1.374506 2.731440 2.263693 2.357342 4.113377 4.395937 4.430428 5.788186 4.241193 0.000000 2.796331 8.420168 3.727129 8.095325 7.752881 5.426764 6.164330 7.409070 4.998248 6.743285 2.462218 9.851082 1.407909 2.841968 6.799494 0.000000 2.800111 8.105766 3.777850 8.197511 6.753717 4.300344 5.948721 6.851725 4.531221 6.976278 2.449936 9.403380 2.819452 1.410782 5.539545 2.454408 0.000000 1.824692 8.857436 4.236187 8.743159 7.799755 5.357987 6.619374 7.702479 5.288074 7.437356 2.817575 10.230248 2.425140 2.438923 6.677215 1.408750 1.407083 0.000000 9.111260 3.226063 3.317053 2.110054 4.657025 4.535908 2.297055 3.346957 3.238245 1.089262 4.638176 4.547605 5.052431 5.824344 5.027766 6.454279 7.072411 7.327711 0.000000 6.505989 4.686975 1.022242 4.194779 4.769642 3.276153 2.538258 3.952716 2.033212 2.835004 2.065792 6.147993 2.508242 3.377659 4.390391 3.914263 4.515652 4.714234 2.614712 0.000000 12.604873 2.113650 6.672510 2.798420 3.846622 5.905414 4.267639 3.258225 5.553687 3.992326 8.029755 1.102487 9.022925 8.609007 5.147464 10.371344 10.012927 10.799921 4.842863 6.623989 0.000000 12.603702 2.113887 6.671407 2.801279 3.842480 5.902126 4.266828 3.256195 5.551922 3.993745 8.028573 1.102530 9.021637 8.607979 5.143191 10.370047 10.011904 10.798723 4.845137 6.623452 1.796599 0.000000 12.034815 2.078739 6.343678 3.372481 2.652775 5.035019 4.002324 2.637399 5.044005 4.269201 7.597055 1.101055 8.765157 7.931574 4.004656 10.039322 9.319915 10.269303 5.304800 6.538601 1.802877 1.802819 0.000000 4.960216 6.953142 2.634695 6.369045 6.874828 4.938374 4.796026 6.190330 4.012207 5.008281 2.191607 8.414719 1.097681 3.453622 6.246170 2.163885 3.917096 3.416754 4.514277 2.269240 8.863472 8.862117 8.798110 0.000000 4.986387 6.235900 2.750816 6.577506 4.625848 2.212748 4.268406 4.903099 2.849456 5.527674 2.170432 7.431187 3.438666 1.090860 3.368363 3.932700 2.186298 3.436109 5.917321 3.750548 8.079602 8.078660 7.240732 4.348860 0.000000 8.495609 4.522353 4.485751 5.553999 2.089342 2.092355 3.824738 3.260884 3.321775 5.204651 5.010195 5.149766 6.432174 4.553429 1.093846 7.294205 5.703990 6.967213 6.120347 5.329298 5.859665 5.854564 4.531594 7.016649 3.535749 0.000000 2.928649 9.235685 4.598582 8.787700 8.738891 6.463331 6.999710 8.304872 5.930311 7.424038 3.454750 10.685037 2.177625 3.935605 7.837835 1.093647 3.444902 2.179523 7.000092 4.600760 11.172287 11.170917 10.942238 2.494364 5.026346 8.367893 0.000000 2.930061 8.727675 4.674430 8.957912 7.124914 4.734073 6.665152 7.413508 5.227606 7.799731 3.441536 9.949570 3.913485 2.172973 5.826849 3.443360 1.094050 2.174964 7.991372 5.493230 10.581852 10.581006 9.754935 5.011110 2.521637 5.785173 4.345464 0.000000 C12H10ClN5 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 0 0 0 0 249.61489999999986 AuxInfo=1/0/N:12,16,17,13,14,10,15,18,11,7,9,8,1,6,5,4,3,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:28ClNNN2N2N2C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;s2;;;;s2s5s7;s3s6s7;s4s7;s3;s2;s11;s11;s5s6;s13;s14;s1s16s17;s10;s3;s12;s12;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4496810 0.1384566 0.1264887 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= 8778 NPrTT= 44958 LenC2= 7448 LenP2D= 24495. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.31D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1195.82378335610 -1195.85306687152 -0.029283515418 -1196.00273518220 -0.149668310684 -1196.00506940043 -0.002334218222 -1196.03877924867 -0.033709848248 -1196.04050284054 -0.001723591864 -1196.04089929499 -0.000396454455 -1196.04091833746 -0.000019042467 -1196.04092848826 -0.000010150804 -1196.04100035753 -0.000071869261 -1196.04100046830 -0.000000110770 -1196.04100051713 -0.000000048833 -1196.04100068044 -0.000000163308 -1196.04100069938 -0.000000018944 -1196.04100069966 -0.000000000275 -1196.04100069975 -0.000000000095 -1196.04100069977 -0.000000000017 -1196.04100070 17 1.191331017400e+03 -5.330315439166e+03 1.680403177730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953510. IVT= 151234 IEndB= 151234 NGot= 939524096 MDV= 703135147 LenX= 703135147 LenY= 703091442 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= 21736 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240810821. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.09D-14 1.15D-09 XBig12= 9.23D+02 2.38D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.09D-14 1.15D-09 XBig12= 2.84D+02 3.49D+00. 84 vectors produced by pass 2 Test12= 1.09D-14 1.15D-09 XBig12= 1.06D+00 1.79D-01. 84 vectors produced by pass 3 Test12= 1.09D-14 1.15D-09 XBig12= 1.24D-03 5.87D-03. 73 vectors produced by pass 4 Test12= 1.09D-14 1.15D-09 XBig12= 2.60D-07 4.61D-05. 18 vectors produced by pass 5 Test12= 1.09D-14 1.15D-09 XBig12= 3.30D-11 4.81D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.15D-09 XBig12= 4.34D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 429 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.949 -1.733 172.442 0.014 0.044 70.396 611.188 -5.644 387.473 0.074 0.119 106.495 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.400S 2017-11-27T18:39:00.000+01:00 -100.70349 -14.08970 -14.06575 -14.04729 -14.01557 -14.01050 -10.01413 -9.98808 -9.97537 -9.97297 -9.96889 -9.94987 -9.94367 -9.93831 -9.93035 -9.92960 -9.92498 -9.91542 -9.18249 -7.00824 -6.99451 -6.99422 -0.98514 -0.92873 -0.89439 -0.82734 -0.80992 -0.78788 -0.76589 -0.73924 -0.69862 -0.68582 -0.65775 -0.62893 -0.60136 -0.58230 -0.57046 -0.53831 -0.52246 -0.50565 -0.47790 -0.47118 -0.44520 -0.44353 -0.42508 -0.41712 -0.41303 -0.40663 -0.40631 -0.39887 -0.39296 -0.37334 -0.36627 -0.35057 -0.34734 -0.33675 -0.32786 -0.30032 -0.27044 -0.26698 -0.26650 -0.25192 -0.25007 -0.24533 -0.22942 -0.21919 -0.19757 -0.08957 -0.05880 -0.05255 -0.03172 -0.01595 -0.01547 0.02637 0.07586 0.08070 0.08487 0.09075 0.09477 0.10597 0.11318 0.12376 0.13014 0.13789 0.13890 0.14983 0.15237 0.16330 0.16802 0.18522 0.18944 0.20198 0.20989 0.21430 0.22719 0.23038 0.24004 0.24238 0.25135 0.25590 0.26675 0.27383 0.27695 0.28414 0.28862 0.29678 0.30150 0.31574 0.32029 0.32774 0.32969 0.33408 0.34413 0.34638 0.35851 0.36440 0.36857 0.37458 0.38740 0.38847 0.39888 0.41115 0.41282 0.41460 0.42064 0.44645 0.45209 0.46730 0.47348 0.47601 0.49270 0.50432 0.51631 0.52024 0.52111 0.55142 0.56722 0.58198 0.58537 0.59774 0.60505 0.61121 0.62252 0.65095 0.65605 0.66432 0.67740 0.68835 0.70297 0.70637 0.71122 0.73348 0.77588 0.78316 0.82430 0.83153 0.85223 0.86901 0.88854 0.90656 0.91977 0.95137 0.95343 0.96814 0.97881 1.00672 1.02462 1.02957 1.04472 1.05369 1.08819 1.11020 1.13454 1.15543 1.16869 1.17981 1.19674 1.21593 1.27863 1.32297 1.36443 1.36606 1.43292 1.45666 1.47520 1.54894 5.87437 5.90604 5.90936 8.80663 22.25515 22.34321 22.46842 22.51859 22.53803 22.55626 22.56095 22.59153 22.61135 22.67887 22.70446 22.75963 31.42941 31.47320 31.48167 31.52611 31.55077 217.70826 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 25 26 27 28 Cl N N N N N C C C C C C C C C C C C H H H H H H H H H H -0.060530 -0.166112 -0.443970 -0.007903 -0.041047 -0.118373 -0.006685 0.149370 0.229206 -0.416752 0.468683 -0.608895 -0.448797 -0.310974 -0.350038 -0.184802 -0.204396 -0.120689 0.257410 0.316370 0.248172 0.248128 0.263515 0.224673 0.326830 0.248014 0.255367 0.254223 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 15 16 17 18 Cl N N N N N C C C C C C C C C C C C -0.060530 -0.166112 -0.127600 -0.007903 -0.041047 -0.118373 -0.006685 0.149370 0.229206 -0.159342 0.468683 0.150921 -0.224124 0.015856 -0.102023 0.070565 0.049827 -0.120689 0.00000 7.81984036e-01 -7.91142792e-01 5.61624245e-04 3.41948692e+02 -1.73325666e+00 1.72442396e+02 1.37467357e-02 4.35933244e-02 7.03955417e+01 -6.2646 -3.4078 -0.0015 0.0009 0.0022 4.4901 30.0374 47.5228 74.4356 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 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|A|A|A|A|A|A|A|A|A|A|A|A 30.0370 47.4918 74.4345 87.2602 105.2799 150.6148 169.4710 178.2539 219.4278 255.9073 259.5790 296.6472 325.9992 334.9237 408.4940 413.4740 503.2639 503.3931 521.9846 544.2141 610.5237 611.1503 627.0591 629.8379 664.3787 670.6074 704.9669 730.5587 767.2080 785.3542 809.7076 811.7894 821.7724 849.9150 879.1562 932.1878 936.7352 956.5328 993.1568 993.5992 1016.1526 1073.2724 1108.8454 1128.2204 1129.2852 1178.2151 1184.6841 1216.2290 1230.1364 1262.6449 1294.2651 1297.3512 1332.3731 1348.7728 1360.7923 1396.4249 1403.1752 1419.4572 1441.4341 1454.1675 1468.7215 1478.3362 1489.9475 1512.5124 1538.6752 1574.3357 1605.7912 1607.4275 3007.1459 3101.2939 3116.3067 3127.4351 3162.8207 3166.3619 3170.8920 3189.2950 3209.6509 3536.9502 7.1433 4.1006 7.0309 3.7384 1.1751 4.6894 7.8780 4.9980 7.5087 6.5408 3.7838 5.7267 4.8822 5.0736 9.6078 3.0496 5.3442 2.7621 6.4251 3.4369 7.2663 1.5601 7.3256 4.4676 7.3561 5.7428 3.4960 7.0260 7.7001 2.6028 6.0109 1.4556 1.9864 1.3757 7.0748 1.4382 1.3572 2.9809 4.4209 1.3014 4.0810 2.5351 1.6083 2.4398 1.3116 2.3706 1.1180 2.2198 3.7653 3.7311 1.5524 3.4729 4.2644 3.7975 2.7931 2.4451 4.0364 1.6418 2.6792 1.9245 1.0426 2.0820 1.4517 3.3134 6.9357 7.1548 4.2220 4.1606 1.0329 1.1027 1.0902 1.1019 1.0911 1.0923 1.0951 1.0958 1.0973 1.0756 0.0038 0.0054 0.0230 0.0168 0.0077 0.0627 0.1333 0.0936 0.2130 0.2524 0.1502 0.2969 0.3057 0.3353 0.9446 0.3072 0.7975 0.4124 1.0314 0.5997 1.5958 0.3433 1.6971 1.0442 1.9131 1.5216 1.0237 2.2094 2.6704 0.9459 2.3219 0.5652 0.7903 0.5855 3.2218 0.7363 0.7016 1.6069 2.5692 0.7570 2.4828 1.7205 1.1651 1.8297 0.9855 1.9389 0.9245 1.9346 3.3571 3.5047 1.5322 3.4440 4.4603 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