Gaussian 09 GINC-KIMIK2022 CBGUSER 000264822 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 234.1466999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,11,12,13,7,10,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s4;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s14;s15;s16s17;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16515.inp" -scrdir="/scratch/" chk=000264822.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 000264822 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 4 6 6 5 7 13 10 8 9 11 19 12 20 11 12 21 22 14 15 16 23 17 24 18 25 18 26 27 1.2407 1.2185 1.2183 1.28 1.4872 1.4306 1.488 1.4027 1.4056 1.3964 1.0971 1.3935 1.0993 1.4013 1.4029 1.0974 1.0973 1.4134 1.4051 1.3925 1.09 1.3981 1.0946 1.402 1.0897 1.3965 1.09 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 5 4 2 2 3 4 4 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 13 3 10 10 8 9 9 11 19 19 12 20 20 11 12 12 10 21 21 10 22 22 14 15 15 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 127.9265 116.5732 115.5003 124.2075 125.3693 117.3025 117.3283 121.5667 116.8482 121.5852 119.0106 120.7766 120.2128 119.2959 119.7646 120.9395 119.1817 119.1621 121.6562 119.3533 120.6565 119.9903 119.0988 120.8486 120.0526 113.6693 125.8356 120.4951 119.2782 119.9167 120.805 119.2889 120.5348 120.1763 120.42 119.779 119.801 120.4708 119.4621 120.0671 120.0471 119.8423 120.1107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 7 1 1 5 5 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 19 19 7 7 20 20 6 6 12 12 6 6 11 11 5 5 15 15 5 5 14 14 13 13 23 23 13 13 24 24 14 14 25 25 15 15 26 26 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 7 7 7 7 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 13 13 8 9 8 9 14 15 11 12 11 12 11 19 11 19 12 20 12 20 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 27 -0.0009 -179.9994 179.9729 -0.0263 -0.0284 179.9723 179.998 -0.0023 0.001 -179.9991 -179.9992 0.0007 179.9985 -0.0014 -0.0023 179.9978 -179.9981 0.0035 0.0026 -179.9957 0.0004 179.9999 -179.9998 -0.0002 -0.0009 179.9991 179.9974 -0.0025 -179.9988 0.0017 0.0013 -179.9982 179.9991 -0.0009 -0.001 179.9989 179.9998 0.0002 0.0 -179.9996 -179.9996 -0.0002 0.0002 179.9996 0.0 -179.999 179.9996 0.0005 -0.0004 179.9988 -179.9998 -0.0006 -0.0003 179.9993 179.9988 -0.0016 0.0004 -179.9992 -179.9988 0.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 162 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6733 LenP2D= 22338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.47D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00527 0.00538 0.01317 0.01562 0.01649 0.01896 0.01980 0.02041 0.02053 0.02069 0.02072 0.02085 0.02093 0.02100 0.02104 0.02112 0.02113 0.02120 0.02126 0.02128 0.02144 0.02948 0.05392 0.09657 0.14973 0.15322 0.15913 0.16000 0.16000 0.16000 0.16001 0.16002 0.16008 0.16898 0.21649 0.21983 0.22013 0.22723 0.23079 0.23845 0.24882 0.25000 0.25001 0.25229 0.25801 0.27295 0.33448 0.33664 0.33951 0.33977 0.33995 0.34231 0.34791 0.34815 0.34866 0.34945 0.38660 0.39637 0.40472 0.41296 0.41464 0.42763 0.44534 0.44807 0.44989 0.45469 0.45872 0.46051 0.46487 0.47837 0.57122 0.68433 0.87715 0.93126 0.96102 RFO step: Lambda=-8.53084312D-08. 1 2 0.00067198 0.00000039 0.00000020 0.00000016 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 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 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 2.49966 2.43966 2.43929 2.50149 2.78499 2.66987 2.80723 2.67408 2.67025 2.65635 2.06177 2.65855 2.06379 2.67061 2.66753 2.06501 2.06494 2.70478 2.70818 2.65354 2.06841 2.66524 2.05837 2.67889 2.06928 2.67334 2.07024 2.07018 2.23287 2.04261 2.00770 2.11941 2.16760 2.05738 2.05821 2.10876 2.04894 2.12548 2.07855 2.08158 2.12306 2.08058 2.07525 2.12735 2.07490 2.07569 2.13259 2.07536 2.12248 2.08534 2.07381 2.12336 2.08601 1.95676 2.24560 2.08083 2.10737 2.05757 2.11825 2.08010 2.09108 2.11200 2.09247 2.09293 2.09779 2.11537 2.07761 2.09021 2.09023 2.09635 2.09660 -0.00243 3.13987 3.13162 -0.00889 -0.01060 3.13208 3.13387 -0.01017 -0.00073 3.14031 3.14098 -0.00117 -3.13998 0.00132 0.00048 -3.14141 3.14055 -0.00060 0.00006 -3.14109 -0.00056 3.14098 3.14133 -0.00031 -0.00049 3.14153 3.14064 -0.00052 3.14115 -0.00039 0.00013 -3.14142 -3.14061 0.00056 0.00041 3.14158 3.14000 -0.00189 0.00059 -3.14130 -3.13828 0.00255 0.00071 3.14155 -0.00115 3.14065 3.14076 -0.00063 -0.00148 3.14073 3.14088 -0.00010 0.00039 -3.14116 -3.14141 0.00023 0.00094 -3.14069 -3.14128 0.00027 0.00013 0.00004 0.00003 -0.00008 0.00004 0.00001 -0.00002 -0.00003 -0.00002 0.00003 0.00001 0.00003 0.00000 -0.00005 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00004 0.00005 -0.00001 -0.00002 0.00007 -0.00003 -0.00004 -0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 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 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00005 0.00005 0.00011 -0.00007 0.00002 -0.00006 -0.00003 -0.00003 0.00002 0.00003 0.00003 0.00002 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 -0.00005 -0.00006 -0.00001 -0.00008 0.00002 -0.00004 -0.00004 -0.00008 -0.00002 -0.00004 -0.00011 0.00012 -0.00001 0.00000 0.00002 0.00000 -0.00002 -0.00008 0.00003 0.00005 -0.00002 -0.00003 0.00005 -0.00003 -0.00003 0.00006 -0.00004 -0.00004 0.00008 -0.00004 0.00008 -0.00004 -0.00004 0.00007 -0.00003 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 0.00000 0.00005 -0.00005 0.00005 -0.00015 -0.00007 -0.00008 0.00010 0.00009 -0.00010 0.00000 -0.00006 -0.00005 0.00006 0.00007 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00006 -0.00004 -0.00002 -0.00009 -0.00004 0.00001 0.00007 0.00002 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00002 -0.00006 0.00003 0.00000 0.00003 0.00001 -0.00005 -0.00003 -0.00001 0.00001 0.00014 -0.00001 -0.00002 -0.00019 0.00016 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00006 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 0.00019 -0.00008 -0.00011 -0.00004 0.00010 -0.00006 0.00004 0.00002 -0.00006 0.00002 0.00005 -0.00007 0.00003 0.00002 -0.00005 0.00002 -0.00008 0.00006 0.00004 -0.00008 0.00004 0.00009 -0.00009 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00003 0.00002 -0.00006 0.00005 -0.00036 -0.00040 0.00004 -0.00001 0.00007 0.00002 -0.00102 -0.00056 0.00002 0.00003 0.00000 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00006 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00023 0.00028 -0.00018 -0.00014 -0.00044 -0.00035 0.00005 0.00015 0.00012 0.00009 0.00008 0.00004 0.00014 0.00001 0.00004 -0.00008 0.00007 -0.00004 0.00010 -0.00001 -0.00020 -0.00008 -0.00008 0.00004 0.00015 0.00004 0.00003 -0.00009 0.00009 0.00004 -0.00005 -0.00005 -0.00003 0.00005 0.00003 0.00005 0.00000 -0.00008 -0.00006 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 -0.00007 0.00003 -0.00004 -0.00003 -0.00004 -0.00001 -0.00002 -0.00011 0.00013 -0.00002 0.00004 0.00022 -0.00008 -0.00013 -0.00011 0.00013 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00010 -0.00009 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00031 -0.00054 -0.00004 -0.00009 0.00017 0.00012 -0.00112 -0.00056 -0.00004 -0.00002 0.00006 0.00008 -0.00005 -0.00001 0.00000 0.00004 0.00008 0.00005 0.00002 0.00000 -0.00001 0.00002 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00004 0.00001 -0.00001 0.00003 0.00001 0.00028 0.00034 -0.00022 -0.00017 -0.00053 -0.00039 0.00007 0.00021 0.00014 0.00010 0.00008 0.00004 0.00017 0.00001 0.00002 -0.00014 0.00010 -0.00004 0.00014 0.00000 -0.00025 -0.00011 -0.00009 0.00005 2.49981 2.43970 2.43932 2.50141 2.78508 2.66991 2.80718 2.67403 2.67022 2.65639 2.06180 2.65860 2.06380 2.67053 2.66747 2.06500 2.06494 2.70476 2.70819 2.65351 2.06841 2.66516 2.05840 2.67885 2.06925 2.67330 2.07022 2.07016 2.23276 2.04274 2.00768 2.11945 2.16782 2.05729 2.05808 2.10865 2.04907 2.12547 2.07857 2.08156 2.12305 2.08057 2.07527 2.12735 2.07489 2.07568 2.13262 2.07533 2.12249 2.08537 2.07381 2.12336 2.08601 1.95686 2.24551 2.08082 2.10738 2.05755 2.11825 2.08009 2.09107 2.11202 2.09245 2.09295 2.09779 2.11539 2.07758 2.09021 2.09024 2.09634 2.09661 -0.00274 3.13933 3.13159 -0.00898 -0.01042 3.13220 3.13275 -0.01072 -0.00077 3.14029 3.14104 -0.00109 -3.14003 0.00130 0.00049 -3.14137 3.14063 -0.00054 0.00008 -3.14109 -0.00058 3.14100 3.14128 -0.00033 -0.00053 3.14151 3.14063 -0.00052 3.14117 -0.00041 0.00012 -3.14145 -3.14060 0.00055 0.00044 -3.14159 3.14028 -0.00155 0.00037 -3.14146 -3.13882 0.00216 0.00078 -3.14142 -0.00101 3.14075 3.14084 -0.00059 -0.00132 3.14074 3.14090 -0.00023 0.00048 -3.14120 -3.14127 0.00023 0.00069 -3.14081 -3.14137 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000021 0.002538 0.000672 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.694136e-08 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 1 2 3 4 4 5 6 7 7 8 8 9 9 10 10 11 12 13 13 14 14 15 15 16 16 17 17 18 4 6 6 5 7 13 10 8 9 11 19 12 20 11 12 21 22 14 15 16 23 17 24 18 25 18 26 27 1.3228 1.291 1.2908 1.3237 1.4738 1.4128 1.4855 1.4151 1.413 1.4057 1.091 1.4068 1.0921 1.4132 1.4116 1.0928 1.0927 1.4313 1.4331 1.4042 1.0946 1.4104 1.0892 1.4176 1.095 1.4147 1.0955 1.0955 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 1 5 4 2 2 3 4 4 8 7 7 11 7 7 12 6 6 11 8 8 10 9 9 10 5 5 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 5 7 7 13 3 10 10 8 9 9 11 19 19 12 20 20 11 12 12 10 21 21 10 22 22 14 15 15 16 23 23 17 24 24 18 25 25 18 26 26 17 27 27 127.9342 117.0331 115.0327 121.4333 124.1943 117.879 117.9267 120.8233 117.3956 121.7811 119.0919 119.2655 121.6426 119.2087 118.9031 121.8882 118.8833 118.9285 122.1882 118.9093 121.6092 119.4814 118.8208 121.6596 119.5196 112.1139 128.6631 119.2229 120.7433 117.8899 121.3668 119.181 119.8102 121.0088 119.8895 119.9161 120.1944 121.202 119.038 119.76 119.7613 120.1123 120.1265 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 1 7 1 1 5 5 4 4 2 2 3 3 4 4 9 9 4 4 8 8 7 7 19 19 7 7 20 20 6 6 12 12 6 6 11 11 5 5 15 15 5 5 14 14 13 13 23 23 13 13 24 24 14 14 25 25 15 15 26 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 7 7 7 7 13 13 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 13 13 8 9 8 9 14 15 11 12 11 12 11 19 11 19 12 20 12 20 10 21 10 21 10 22 10 22 8 21 8 21 9 22 9 22 16 23 16 23 17 24 17 24 18 25 18 25 18 26 18 26 17 27 17 27 16 27 16 -0.1391 179.9013 179.4287 -0.5092 -0.6071 179.4551 179.5576 -0.5824 -0.0416 179.9268 179.9646 -0.067 -179.9074 0.0755 0.0277 -179.9894 179.9404 -0.0341 0.0032 -179.9713 -0.0323 179.9646 179.9852 -0.0178 -0.0284 179.9963 179.9454 -0.0299 179.9745 -0.0225 0.0072 -179.9898 -179.9436 0.0322 0.0236 -180.0005 179.9087 -0.1084 0.034 -179.9831 -179.8105 0.1462 0.0408 -180.0025 -0.0656 179.946 179.952 -0.0363 -0.085 179.9506 179.9589 -0.0054 0.0221 -179.9753 -179.9896 0.013 0.0541 -179.9485 -179.9818 -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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,8,9,11,12,13,7,10,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s4;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s14;s15;s16s17;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.174472 0.000000 6.806032 2.165065 0.000000 1.240658 6.399081 6.379451 0.000000 2.264933 6.895094 7.224339 1.280027 0.000000 6.358333 1.218490 1.218290 5.737819 6.426314 0.000000 2.324212 4.930154 4.931767 1.487245 2.342974 4.251561 0.000000 3.608425 4.129090 4.729431 2.522587 2.772880 3.772948 1.402656 0.000000 2.680922 4.725123 4.126868 2.464882 3.598690 3.769262 1.405553 2.451171 0.000000 4.904535 2.315670 2.315818 4.249887 4.965361 1.488038 2.763523 2.414917 2.410691 0.000000 4.736013 2.733819 3.573890 3.789765 4.167624 2.492253 2.411846 1.396358 2.816132 1.401307 0.000000 4.074367 3.575190 2.734679 3.751730 4.756297 2.493365 2.415416 2.822159 1.393502 1.402903 2.448528 0.000000 2.854218 8.318315 8.632870 2.396700 1.430625 7.855016 3.715046 4.190464 4.858101 6.389588 5.586818 6.102158 0.000000 4.236763 8.865615 9.474877 3.594801 2.380719 8.576506 4.697382 4.805826 5.979376 7.171324 6.159273 7.111028 1.413376 0.000000 2.816098 9.303144 9.347256 2.973950 2.524802 8.703203 4.453466 5.237632 5.326586 7.215586 6.611378 6.680778 1.405072 2.446917 0.000000 5.227692 10.257234 10.845862 4.799452 3.673860 9.963367 6.015892 6.195159 7.242590 8.549000 7.551685 8.430118 2.421114 1.392518 2.807416 0.000000 4.175744 10.639001 10.740601 4.362534 3.771661 10.076526 5.833759 6.537109 6.723606 8.590638 7.925923 8.078779 2.418856 2.806269 1.398076 2.424077 0.000000 5.206932 11.070622 11.423439 5.111113 4.218956 10.645052 6.497290 6.945019 7.565310 9.182759 8.337277 8.858596 2.793689 2.425190 2.425866 1.401951 1.396468 0.000000 3.984449 4.802220 5.700214 2.761748 2.479099 4.657231 2.178541 1.097136 3.445388 3.413484 2.166878 3.919277 3.762419 4.082433 4.997112 5.468710 6.179274 6.378920 0.000000 2.328535 5.705440 4.814204 2.649318 3.917656 4.664670 2.172153 3.439957 1.099326 3.417319 3.915242 2.173840 4.968421 6.237165 5.140592 7.389453 6.504103 7.507376 4.343225 0.000000 5.724220 2.423311 3.905302 4.689827 4.852036 2.698012 3.414852 2.171810 3.913365 2.169165 1.097396 3.437249 6.219974 6.583581 7.362716 7.963959 8.617752 8.883797 2.508004 5.012558 0.000000 4.737724 3.907700 2.425728 4.635060 5.730294 2.700259 3.419075 3.919323 2.171206 2.171205 3.437360 1.097320 7.024562 8.105047 7.472381 9.394952 8.865011 9.735524 5.016459 2.521376 4.333570 0.000000 4.723752 8.321977 9.159455 3.836931 2.557605 8.171488 4.644067 4.430035 6.016922 6.844424 5.692692 6.996997 2.173144 1.090034 3.431519 2.163784 3.896267 3.417701 3.533742 6.457488 5.955898 8.047459 0.000000 2.155706 9.142479 8.937686 2.755969 2.807170 8.419213 4.212591 5.240180 4.824363 6.940546 6.543614 6.214822 2.176037 3.441287 1.094592 3.902006 2.165923 3.417385 5.228822 4.441508 7.410902 6.891416 4.338427 0.000000 6.255887 10.809595 11.565516 5.730076 4.533118 10.619704 6.845013 6.852697 8.131511 9.252074 8.157747 9.255662 3.411309 2.152675 3.897144 1.089750 3.409671 2.161388 6.012404 8.357452 8.447851 10.256530 2.491994 4.991729 0.000000 4.637463 11.441652 11.383973 5.066672 4.670053 10.802496 6.553888 7.391360 7.290991 9.315149 8.761386 8.675348 3.406059 3.896294 2.154500 3.412612 1.090028 2.159528 7.127842 6.921354 9.515861 9.374895 4.986294 2.484416 4.310110 0.000000 6.224050 12.148270 12.511549 6.188464 5.307233 11.732919 7.584093 8.025795 8.635712 10.271496 9.415997 9.938800 3.882575 3.408657 3.411865 2.161117 2.159046 1.088888 7.433369 8.540662 9.941017 10.803898 4.314296 4.315063 2.485391 2.488852 0.000000 1.6917537 0.1526999 0.1400581 -14.04808 -9.98633 -9.98276 -9.96212 -9.94945 -9.94923 -9.94720 -9.94598 -9.92297 -9.92189 -9.92078 -9.91940 -9.91757 -1.18353 -1.11689 -1.01418 -0.91895 -0.84188 -0.80677 -0.77488 -0.72715 -0.72353 -0.69802 -0.68030 -0.61747 -0.59534 -0.57708 -0.56115 -0.54163 -0.51457 -0.51279 -0.50302 -0.48046 -0.47614 -0.46297 -0.45796 -0.43859 -0.43014 -0.42425 -0.41669 -0.40553 -0.39611 -0.39184 -0.37149 -0.35476 -0.34492 -0.33920 -0.32167 -0.28819 -0.28689 -0.27678 -0.27039 -0.26997 -0.26559 -0.25295 -0.24639 -0.23322 -0.22055 -0.14049 -0.10912 -0.07475 -0.05138 -0.04698 -0.01770 0.05252 0.07750 0.08125 0.08855 0.09643 0.11862 0.12206 0.12395 0.12760 0.13070 0.13954 0.15049 0.16349 0.16629 0.17222 0.18001 0.18589 0.20844 0.22012 0.23538 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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 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 -18.80698 -18.80696 -18.78618 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6.551886 6.757346 8.623127 7.951279 8.122952 2.452337 2.819599 1.410382 2.449868 0.000000 5.252426 11.135091 11.520968 5.153955 4.244382 10.677277 6.527996 6.963553 7.609724 9.219603 8.363791 8.910735 2.842301 2.442396 2.461249 1.417606 1.414670 0.000000 4.029770 4.859026 5.788460 2.721716 2.414637 4.678050 2.168467 1.091039 3.447536 3.431270 2.185283 3.935505 3.707177 4.047568 4.976572 5.444208 6.158244 6.364029 0.000000 2.336898 5.790110 4.866172 2.642607 3.952818 4.681431 2.163589 3.446249 1.092112 3.432392 3.934318 2.189794 4.951314 6.242008 5.148725 7.416027 6.529491 7.543628 4.326199 0.000000 5.809202 2.426548 3.972756 4.693318 4.846326 2.691348 3.436064 2.186371 3.935147 2.170565 1.092755 3.451225 6.211516 6.588395 7.390981 7.977085 8.646378 8.913379 2.550797 5.026845 0.000000 4.795694 3.972741 2.428534 4.652420 5.774990 2.691339 3.436440 3.937215 2.187921 2.169484 3.451725 1.092719 7.031703 8.130460 7.513651 9.441007 8.920699 9.797455 5.027972 2.557306 4.334445 0.000000 4.765064 8.314274 9.200575 3.822046 2.498618 8.141638 4.623395 4.392788 6.005926 6.820070 5.659173 6.987906 2.170797 1.094553 3.450416 2.183993 3.913808 3.444652 3.478038 6.435840 5.932366 8.039689 0.000000 2.145750 9.224081 9.017634 2.785614 2.861627 8.448396 4.227676 5.257080 4.849468 6.971573 6.572646 6.252652 2.189127 3.458566 1.089241 3.938344 2.181394 3.450923 5.209382 4.457187 7.442452 6.941396 4.347264 0.000000 6.320165 10.833018 11.644604 5.761556 4.528469 10.626127 6.864830 6.851877 8.164323 9.266392 8.158629 9.290280 3.455758 2.168991 3.944127 1.095014 3.443893 2.184050 5.986785 8.382900 8.451633 10.296771 2.520083 5.033358 0.000000 4.647881 11.527189 11.480651 5.108977 4.715799 10.843258 6.582665 7.415369 7.333193 9.358167 8.797223 8.729417 3.442973 3.915115 2.165479 3.441889 1.095521 2.177155 7.114042 6.957121 9.553701 9.443015 5.009321 2.503398 4.348765 0.000000 6.270733 12.217931 12.615682 6.237873 5.338962 11.771594 7.621304 8.050836 8.686610 10.314904 9.448696 9.997696 3.937787 3.435141 3.450090 2.183565 2.181073 1.095493 7.425884 8.583754 9.976680 10.873157 4.353934 4.352595 2.517932 2.508294 0.000000 1.6183621 0.1513670 0.1384223 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 8001 NPrTT= 42021 LenC2= 6722 LenP2D= 22254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.65D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -850.891485088858 -850.932345261383 -0.040860172526 -844.525166434130 6.407178827253 -850.857648961724 -6.332482527594 -851.159484194206 -0.301835232482 -851.056419086702 0.103065107504 -851.323428358234 -0.267009271532 -851.356561384959 -0.033133026725 -851.355761351513 0.000800033446 -851.340440883480 0.015320468033 -851.360758466212 -0.020317582732 -851.361903692964 -0.001145226752 -851.361933332228 -0.000029639265 -851.361939072215 -0.000005739987 -851.361963878256 -0.000024806041 -851.361961689390 0.000002188866 -851.361964203475 -0.000002514086 -851.361964384074 -0.000000180598 -851.361964405153 -0.000000021080 -851.361964413114 -0.000000007960 -851.361964415438 -0.000000002324 -851.361964415643 -0.000000000206 -851.361964415668 -0.000000000025 -851.361964416 23 8.485686923443e+02 -4.317970618158e+03 1.452780000060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.90967373e+00 -1.11891140e-01 -1.58120685e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.020032792 0.046643888 0.077727888 0.026749173 -0.048250142 -0.080493817 0.059332793 0.040427745 0.066280678 0.035335976 -0.023483426 -0.039520477 -0.026614345 -0.025892694 -0.042650460 -0.072507020 0.006560011 0.011951445 -0.003451121 -0.000117561 -0.000092433 -0.009142681 -0.005062075 -0.008244571 -0.008933259 0.005777091 0.009689826 -0.005647115 0.001308386 0.002211858 0.005962989 -0.006166765 -0.010276733 0.012110759 0.003699984 0.005933543 0.030899744 0.001153604 0.001453732 0.002710016 -0.002968077 -0.004977223 -0.000478520 0.010773883 0.017905518 -0.004466584 -0.005571926 -0.009187009 -0.003549912 0.004481914 0.007515433 -0.011910017 -0.000731041 -0.001030176 0.000067897 0.002619081 0.004341234 0.000034255 -0.002623337 -0.004384398 0.000183623 0.001624035 0.002694194 -0.000955312 -0.001573116 -0.002594472 0.003450319 -0.000335346 -0.000620264 -0.001025775 -0.001990625 -0.003232712 -0.001672534 -0.001749387 -0.002898911 -0.001861812 0.001566272 0.002634238 -0.004588744 -0.000120376 -0.000135930 0.080493817 0.022893677 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -851.385750704383 -851.385804478837 -0.000053774454 -851.385804635450 -0.000000156613 -851.385804436413 0.000000199037 -851.385804801033 -0.000000364620 -851.385804887952 -0.000000086919 -851.385804889414 -0.000000001463 -851.385804889555 -0.000000000140 -851.385804889547 0.000000000008 -851.385804889571 -0.000000000024 -851.385804890 10 8.475033946445e+02 -4.290821750464e+03 1.439993187596e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153343. IVT= 138592 IEndB= 138592 NGot= 939524096 MDV= 745310954 LenX= 745310954 LenY= 745271309 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.809681 -18.809668 -18.787667 -14.220472 -14.183782 -14.062218 -9.993211 -9.991213 -9.968013 -9.953930 -9.953853 -9.951002 -9.949585 -9.931064 -9.930056 -9.928373 -9.926966 -9.925371 -1.119063 -1.064568 -0.963893 -0.899709 -0.839331 -0.803280 -0.773876 -0.728199 -0.723456 -0.697679 -0.678212 -0.622115 -0.598670 -0.578442 -0.561004 -0.540766 -0.513887 -0.499520 -0.478173 -0.476924 -0.463493 -0.459102 -0.457219 -0.435235 -0.432032 -0.424350 -0.419087 -0.407234 -0.394130 -0.393294 -0.368827 -0.351364 -0.348268 -0.343219 -0.324050 -0.290160 -0.279601 -0.275612 -0.274369 -0.269331 -0.265297 -0.248343 -0.247662 -0.234063 -0.221296 -0.155088 -0.125708 -0.079302 -0.057164 -0.053642 -0.027808 0.042974 0.063282 0.069524 0.083295 0.085041 0.100765 0.110627 0.117075 0.123457 0.125907 0.129333 0.143688 0.147380 0.154367 0.157173 0.167098 0.175882 0.192932 0.203701 0.209269 0.224526 0.236405 0.239164 0.245750 0.258420 0.269052 0.278602 0.291683 0.296247 0.297278 0.300448 0.308601 0.315495 0.319326 0.322762 0.329643 0.331388 0.343324 0.355808 0.357662 0.362451 0.367182 0.373543 0.378061 0.380328 0.386002 0.390331 0.391483 0.397834 0.413654 0.422059 0.427001 0.443429 0.445640 0.462204 0.463829 0.485814 0.507484 0.526989 0.529679 0.551145 0.567297 0.568135 0.582118 0.589230 0.595770 0.599749 0.608659 0.614805 0.628392 0.630878 0.653952 0.668476 0.670601 0.684741 0.694876 0.713979 0.738980 0.777887 0.803015 0.833308 0.874711 0.879996 0.890788 0.892817 0.908199 0.923259 0.934892 0.944376 0.955545 0.982231 1.013646 1.023817 1.024171 1.054461 1.092970 1.111657 1.173809 1.188145 1.237633 1.260063 1.299479 1.327738 1.383091 1.429693 1.444289 1.471483 1.510340 1.537310 1.698697 1.754198 22.222905 22.258478 22.508042 22.525274 22.532259 22.536869 22.583289 22.607191 22.649810 22.674758 22.730347 22.744854 31.328273 31.385767 31.544789 41.438223 41.526761 41.555015 29.116100 29.117449 29.117506 22.046782 22.046262 22.044529 15.955219 15.954670 15.956173 15.953895 15.954608 15.954155 15.954133 15.956152 15.954636 15.955854 15.955776 15.954772 2.498061 2.327100 2.819127 2.405353 1.597550 1.647139 1.783623 1.793407 1.724169 1.621104 1.878052 1.990395 1.602248 1.698993 1.631228 1.415304 1.622321 2.159021 1.700902 2.055899 1.497997 1.519869 2.081976 1.480186 1.945746 1.403943 1.217179 1.386206 1.223255 1.666870 1.083862 1.116733 1.414876 1.446896 1.398561 1.380368 2.072719 2.094991 1.638311 1.495594 2.379653 1.142796 2.585710 2.385967 1.771767 2.254029 2.335892 1.428764 1.389842 1.809913 1.897509 2.508496 3.254266 1.909628 1.614379 1.795307 2.038581 1.701976 1.285314 1.464503 1.434183 1.500884 1.938245 1.879172 2.070241 1.752877 1.917576 1.284872 1.870183 1.747933 1.541133 2.024220 1.538003 1.281691 1.953684 1.284091 1.685232 1.880432 1.537100 1.436571 1.711336 1.350080 1.541382 1.322534 1.722503 1.384304 1.559603 1.811893 1.814369 1.569568 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 1.13273 0.85888 0.98251 0.95094 1.33141 1.03649 0.92458 0.42883 0.36679 0.27169 1.13277 0.85881 0.99218 0.92981 1.33779 1.00261 0.94391 0.43200 0.32377 0.24801 1.13277 0.85881 0.99220 0.93016 1.18279 1.04261 1.05869 0.34807 0.34517 0.30999 1.15952 0.83059 0.86989 0.71095 1.00018 1.00092 0.95585 0.18769 0.26133 0.11849 1.15987 0.83001 0.89371 0.82625 0.94228 0.93097 0.99807 0.04159 0.26033 0.20143 1.15967 0.83046 0.89493 0.64719 1.00267 0.95642 0.94902 0.17321 0.24021 0.12268 1.17444 0.81399 0.77457 0.33716 0.79378 0.85000 0.91467 -0.07281 0.09830 -0.08808 1.17437 0.81405 0.75662 0.55203 0.94321 0.79710 0.87851 0.06195 0.18583 0.13421 1.17437 0.81406 0.75414 0.57035 0.91419 0.80360 0.90149 0.05573 0.19835 0.16660 1.17442 0.81398 0.77160 0.36489 0.77920 0.86780 0.92048 -0.07671 0.09638 -0.11172 1.17438 0.81404 0.75473 0.57511 0.91770 0.79999 0.89760 0.05975 0.19099 0.15109 1.17438 0.81405 0.75576 0.56881 0.94535 0.79154 0.87745 0.11087 0.17876 0.12014 1.17439 0.81410 0.76878 0.35643 0.82799 0.84186 0.91025 -0.01377 0.14139 -0.02028 1.17442 0.81405 0.75885 0.55251 0.93310 0.78747 0.87872 0.06676 0.21048 0.17448 1.17441 0.81406 0.75827 0.54364 0.92382 0.78707 0.89091 0.02650 0.21209 0.17476 1.17441 0.81417 0.75666 0.51970 0.91874 0.80047 0.88952 -0.00357 0.20324 0.12542 1.17442 0.81414 0.75674 0.53139 0.92127 0.79577 0.88683 0.00893 0.19823 0.11369 1.17445 0.81415 0.76004 0.53743 0.94592 0.77918 0.86640 0.14683 0.16738 0.03827 0.50677 0.19656 0.50449 0.19273 0.50544 0.20283 0.50545 0.20198 0.51256 0.23539 0.50619 0.18433 0.51496 0.24942 0.51453 0.25104 0.51485 0.24902 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.284853 -0.201639 -0.201270 -0.095411 -0.084508 0.023531 0.403990 -0.297902 -0.352872 0.399670 -0.335374 -0.337109 0.198857 -0.350837 -0.305535 -0.198765 -0.201411 -0.230038 0.296671 0.302779 0.291734 0.292577 0.252046 0.309480 0.235625 0.234427 0.236137 0.00000 -2.24115555e+00 -1.43027916e-01 -2.05199584e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.6964 -0.3635 -0.5216 5.7318 -116.8857 -103.9315 -99.8662 4.1347 6.8488 3.8330 -9.9912 2.9630 7.0282 4.1347 6.8488 3.8330 -363.6579 -1.5417 -7.5442 12.2853 9.5937 21.3259 -7.5901 -3.4710 -2.8518 -17.4831 -9039.9674 -326.4218 -663.7410 79.0828 190.4872 -12.4190 -172.7585 75.7832 -146.1891 -1481.2117 -1483.1087 -152.6275 -5.9535 28.4531 27.8519 0 -851.3858049 9.096E-9 3.441E-5 -7.4282246,2.20291,5.2253146,3.074015,5.0919149,2.8497413 C01 [X(C12H9N3O3)] -2.2411556 -0.1430279 -0.2051996 @ -0.000068439 0.000061379 0.000097086 -0.000025925 -0.000031540 -0.000034720 -0.000017478 0.000022469 0.000042109 -0.000012457 -0.000064045 -0.000167096 0.000056317 0.000052409 0.000066217 0.000027624 0.000008583 -0.000010905 0.000060283 -0.000012231 0.000003395 -0.000033378 0.000019389 0.000041732 -0.000032654 -0.000007761 -0.000016167 -0.000041656 -0.000001810 0.000006613 0.000066706 0.000004822 0.000014149 0.000048810 -0.000014729 -0.000036692 -0.000022947 -0.000059958 -0.000012882 -0.000027460 0.000020090 0.000009838 -0.000039128 -0.000008454 -0.000004317 -0.000001253 -0.000000714 0.000001065 0.000024282 0.000010622 -0.000028419 0.000017343 -0.000005319 0.000011828 -0.000010661 -0.000007802 -0.000006998 0.000000328 0.000006375 -0.000001216 -0.000001628 -0.000002843 0.000004447 -0.000000574 0.000003718 -0.000005304 0.000001264 -0.000005167 0.000004685 0.000011271 0.000011513 0.000010003 0.000005774 0.000001447 0.000015836 0.000005774 0.000000663 -0.000005635 0.000009860 -0.000001107 0.000001345 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,8,9,11,12,13,7,10,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s4;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s14;s15;s16s17;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000264822 EM64L-G09RevD.01 5-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C12H9N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.1466999999999 0 1 AuxInfo=1/0/N:18,16,17,14,15,8,9,11,12,13,7,10,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s4;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s14;s15;s16s17;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17167.inp" -scrdir="/scratch/" chk=000264822-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 000264822 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 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000203 0.000054 0.041839 0.015671 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.609427e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1151.9393530937 198 468 198 63 63 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 27 27 27 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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,8,9,11,12,13,7,10,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s4;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s14;s15;s16s17;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.303312 0.000000 6.906608 2.281672 0.000000 1.322764 6.448668 6.434510 0.000000 2.377990 6.934781 7.300973 1.323733 0.000000 6.421762 1.291013 1.290817 5.735663 6.432931 0.000000 2.386149 4.997695 4.999216 1.473753 2.361180 4.262410 0.000000 3.683544 4.178637 4.807946 2.512267 2.759013 3.782202 1.415061 0.000000 2.726229 4.806115 4.180741 2.466786 3.636743 3.781765 1.413035 2.470885 0.000000 4.972340 2.380561 2.380990 4.250194 4.977892 1.485524 2.776887 2.427720 2.426212 0.000000 4.817609 2.773505 3.652718 3.789861 4.164085 2.496416 2.431585 1.405679 2.842859 1.413225 0.000000 4.133057 3.651371 2.774505 3.761520 4.792902 2.495607 2.432295 2.844952 1.406845 1.411596 2.472890 0.000000 2.878288 8.343655 8.681004 2.387265 1.412836 7.840401 3.695986 4.165393 4.850981 6.378495 5.571063 6.102505 0.000000 4.286666 8.895426 9.544814 3.606858 2.359504 8.578047 4.702480 4.797667 5.995473 7.177956 6.157134 7.132120 1.431308 0.000000 2.823431 9.372706 9.425443 2.998530 2.565108 8.725685 4.465713 5.250079 5.347359 7.240706 6.634322 6.713091 1.433108 2.470887 0.000000 5.286319 10.297016 10.930810 4.832349 3.676507 9.978564 6.037612 6.199889 7.277523 8.570431 7.561292 8.469361 2.464797 1.404192 2.849113 0.000000 4.193665 10.709959 10.829287 4.396330 3.804044 10.105974 5.854699 6.551886 6.757345 8.623126 7.951279 8.122952 2.452337 2.819599 1.410382 2.449868 0.000000 5.252427 11.135091 11.520968 5.153955 4.244382 10.677277 6.527996 6.963553 7.609724 9.219603 8.363792 8.910735 2.842301 2.442396 2.461250 1.417605 1.414671 0.000000 4.029771 4.859026 5.788459 2.721716 2.414638 4.678049 2.168466 1.091039 3.447535 3.431269 2.185283 3.935505 3.707177 4.047569 4.976572 5.444209 6.158244 6.364029 0.000000 2.336898 5.790109 4.866172 2.642607 3.952817 4.681431 2.163588 3.446248 1.092111 3.432392 3.934318 2.189794 4.951314 6.242008 5.148725 7.416027 6.529491 7.543628 4.326198 0.000000 5.809203 2.426548 3.972756 4.693318 4.846326 2.691348 3.436064 2.186371 3.935148 2.170565 1.092755 3.451225 6.211515 6.588395 7.390981 7.977085 8.646378 8.913379 2.550797 5.026844 0.000000 4.795695 3.972741 2.428533 4.652420 5.774991 2.691339 3.436440 3.937215 2.187922 2.169484 3.451725 1.092718 7.031702 8.130460 7.513651 9.441007 8.920699 9.797455 5.027972 2.557306 4.334445 0.000000 4.765064 8.314274 9.200575 3.822046 2.498618 8.141638 4.623395 4.392788 6.005926 6.820070 5.659173 6.987907 2.170797 1.094553 3.450416 2.183993 3.913808 3.444651 3.478039 6.435840 5.932367 8.039690 0.000000 2.145750 9.224081 9.017634 2.785614 2.861626 8.448396 4.227676 5.257080 4.849468 6.971573 6.572646 6.252652 2.189127 3.458566 1.089241 3.938343 2.181393 3.450923 5.209382 4.457187 7.442452 6.941396 4.347264 0.000000 6.320165 10.833018 11.644604 5.761555 4.528469 10.626127 6.864829 6.851877 8.164323 9.266391 8.158629 9.290280 3.455758 2.168991 3.944127 1.095014 3.443894 2.184050 5.986785 8.382899 8.451633 10.296771 2.520082 5.033358 0.000000 4.647880 11.527189 11.480651 5.108976 4.715798 10.843259 6.582665 7.415369 7.333193 9.358167 8.797222 8.729417 3.442974 3.915115 2.165479 3.441889 1.095521 2.177155 7.114042 6.957121 9.553701 9.443015 5.009320 2.503397 4.348765 0.000000 6.270733 12.217930 12.615682 6.237872 5.338961 11.771594 7.621303 8.050836 8.686610 10.314904 9.448696 9.997696 3.937787 3.435140 3.450090 2.183564 2.181074 1.095493 7.425884 8.583753 9.976680 10.873157 4.353934 4.352595 2.517932 2.508294 0.000000 C12H9N3O3 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 0 234.1466999999999 AuxInfo=1/0/N:18,16,17,14,15,8,9,11,12,13,7,10,5,4,6,1,2,3/E:(2,3)(4,5)(6,7)(8,9)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,16.1,17.1,18.1/rA:27O1O1O1NN2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s1;s4;s2s3;s4;s7;s7;s6;s8s10;s9s10;s5;s13;s13;s14;s15;s16s17;s8;s9;s11;s12;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6183620 0.1513670 0.1384223 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= 8001 NPrTT= 42021 LenC2= 6722 LenP2D= 22254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.65D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 188 188 188 188 188 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -850.883189659112 -850.933864822530 -0.050675163418 -844.775167758505 6.158697064025 -850.791849999268 -6.016682240763 -851.111175127398 -0.319325128130 -851.129641226859 -0.018466099461 -851.302220082449 -0.172578855590 -851.353910415699 -0.051690333250 -851.365109409332 -0.011198993633 -851.381015460170 -0.015906050839 -851.385424530957 -0.004409070787 -851.385733790522 -0.000309259565 -851.385821681401 -0.000087890879 -851.385848407475 -0.000026726073 -851.385857623380 -0.000009215905 -851.385861198478 -0.000003575098 -851.385789927649 0.000071270829 -851.385788692375 0.000001235274 -851.385790124369 -0.000001431994 -851.385790165421 -0.000000041052 -851.385790190255 -0.000000024834 -851.385790200043 -0.000000009788 -851.385790203313 -0.000000003270 -851.385790203462 -0.000000000149 -851.385790203459 0.000000000003 -851.385790203 25 8.475033808808e+02 -4.290821751769e+03 1.439993227591e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153667. IVT= 138916 IEndB= 138916 NGot= 939524096 MDV= 745310630 LenX= 745310630 LenY= 745270985 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= 19701 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198022992. 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 1.01D-14 1.19D-09 XBig12= 1.77D+03 3.26D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 1.01D-14 1.19D-09 XBig12= 5.97D+02 5.63D+00. 81 vectors produced by pass 2 Test12= 1.01D-14 1.19D-09 XBig12= 2.18D+00 1.68D-01. 81 vectors produced by pass 3 Test12= 1.01D-14 1.19D-09 XBig12= 2.04D-03 4.49D-03. 73 vectors produced by pass 4 Test12= 1.01D-14 1.19D-09 XBig12= 4.09D-07 7.86D-05. 19 vectors produced by pass 5 Test12= 1.01D-14 1.19D-09 XBig12= 4.82D-11 1.25D-06. 2 vectors produced by pass 6 Test12= 1.01D-14 1.19D-09 XBig12= 1.39D-14 2.60D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 418 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 384.216 15.565 172.927 -0.142 0.048 59.472 759.773 107.904 525.066 -0.409 -0.331 87.458 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1447S Mon Mar 5 23:10:56 2018 -18.80968 -18.80966 -18.78766 -14.22047 -14.18378 -14.06222 -9.99321 -9.99121 -9.96802 -9.95393 -9.95385 -9.95100 -9.94958 -9.93107 -9.93006 -9.92837 -9.92697 -9.92537 -1.11906 -1.06457 -0.96389 -0.89971 -0.83933 -0.80328 -0.77388 -0.72820 -0.72346 -0.69768 -0.67821 -0.62212 -0.59867 -0.57844 -0.56100 -0.54076 -0.51389 -0.49952 -0.47817 -0.47692 -0.46349 -0.45910 -0.45722 -0.43524 -0.43203 -0.42435 -0.41909 -0.40723 -0.39413 -0.39329 -0.36883 -0.35136 -0.34827 -0.34322 -0.32405 -0.29016 -0.27960 -0.27562 -0.27437 -0.26933 -0.26529 -0.24834 -0.24766 -0.23406 -0.22130 -0.15509 -0.12571 -0.07930 -0.05716 -0.05365 -0.02781 0.04298 0.06328 0.06952 0.08329 0.08504 0.10077 0.11062 0.11707 0.12345 0.12591 0.12933 0.14369 0.14738 0.15437 0.15717 0.16708 0.17588 0.19293 0.20370 0.20927 0.22453 0.23641 0.23911 0.24575 0.25842 0.26906 0.27861 0.29169 0.29625 0.29729 0.30048 0.30859 0.31550 0.31932 0.32275 0.32965 0.33139 0.34333 0.35584 0.35765 0.36244 0.36718 0.37354 0.37808 0.38033 0.38600 0.39031 0.39146 0.39783 0.41365 0.42205 0.42697 0.44343 0.44564 0.46220 0.46384 0.48582 0.50747 0.52700 0.52970 0.55115 0.56730 0.56815 0.58212 0.58920 0.59577 0.59974 0.60864 0.61481 0.62841 0.63085 0.65394 0.66847 0.67061 0.68474 0.69489 0.71397 0.73896 0.77790 0.80301 0.83332 0.87471 0.87999 0.89079 0.89281 0.90820 0.92326 0.93491 0.94435 0.95554 0.98223 1.01367 1.02379 1.02413 1.05446 1.09296 1.11165 1.17380 1.18814 1.23761 1.26007 1.29946 1.32773 1.38309 1.42969 1.44428 1.47145 1.51035 1.53730 1.69871 1.75422 22.22291 22.25848 22.50804 22.52527 22.53226 22.53687 22.58329 22.60719 22.64981 22.67476 22.73035 22.74485 31.32828 31.38577 31.54479 41.43823 41.52677 41.55502 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 O O O N N N C C C C C C C C C C C C H H H H H H H H H -0.284832 -0.201660 -0.201288 -0.095485 -0.084446 0.023536 0.404030 -0.297836 -0.352905 0.399775 -0.335476 -0.337116 0.198628 -0.350850 -0.305311 -0.198740 -0.201389 -0.230067 0.296638 0.302778 0.291767 0.292574 0.252053 0.309443 0.235614 0.234407 0.236160 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 O O O N N N C C C C C C C C C C C C -0.284832 -0.201660 -0.201288 -0.095485 -0.084446 0.023536 0.404030 -0.001198 -0.050128 0.399775 -0.043709 -0.044542 0.198628 -0.098797 0.004131 0.036874 0.033018 0.006093 0.00000 -2.23745242e+00 -2.80847174e-01 2.14450269e-04 3.84216156e+02 1.55649940e+01 1.72926549e+02 -1.41631043e-01 4.79228426e-02 5.94724375e+01 -5.8085 -2.1650 -0.0007 -0.0004 0.0005 4.1985 30.7059 36.7217 66.2425 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 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 30.6922 36.7158 66.2424 74.9566 92.0850 100.0785 192.5048 208.5297 226.7501 296.1606 313.7891 354.0145 400.1156 409.0420 415.5775 456.8687 494.8682 521.5550 525.8987 581.4713 609.9878 621.7912 633.1418 667.9172 688.7717 689.2807 742.1272 781.0488 782.3361 816.1495 848.9303 853.2766 856.1336 885.9994 941.1664 981.8831 987.7078 998.9684 1003.1556 1004.8209 1009.6760 1020.1473 1071.6507 1087.0006 1091.4453 1102.5367 1158.4511 1172.3712 1179.5888 1209.2427 1213.6741 1219.1871 1282.8192 1314.1343 1348.7684 1368.7465 1396.7329 1409.7546 1431.5069 1440.3532 1459.1110 1466.3781 1563.7030 1598.9150 1602.4067 1606.2295 3134.0933 3145.5995 3159.7063 3173.3758 3180.8788 3182.4415 3197.1500 3204.1766 3218.3419 6.1508 5.4473 6.7190 6.9808 9.0087 6.1941 7.2044 8.8986 6.3284 6.0047 5.9443 9.0088 8.0131 2.8922 2.9549 3.8624 9.6489 6.4621 3.3612 7.5348 6.4982 7.1482 6.8740 4.5003 8.2917 1.8094 5.1440 9.0252 1.7969 6.5919 1.2453 9.9944 1.2397 1.6040 1.4268 6.0538 1.3710 3.0692 1.3248 1.3310 1.3566 2.2115 3.1082 1.6508 3.3688 1.2671 1.3725 1.0683 1.2110 5.4334 4.9942 4.7654 1.2707 1.3909 7.2757 10.0658 7.8201 7.2939 5.2866 2.4707 2.2168 2.3824 5.7254 6.3302 6.4002 8.4708 1.0857 1.0899 1.0949 1.1000 1.0894 1.0901 1.0963 1.0962 1.0940 0.0034 0.0043 0.0174 0.0231 0.0450 0.0366 0.1573 0.2280 0.1917 0.3103 0.3448 0.6652 0.7558 0.2851 0.3007 0.4750 1.3922 1.0357 0.5477 1.5010 1.4246 1.6283 1.6235 1.1829 2.3176 0.5065 1.6692 3.2439 0.6480 2.5870 0.5288 4.2873 0.5354 0.7419 0.7447 3.4387 0.7881 1.8046 0.7855 0.7918 0.8148 1.3560 2.1031 1.1492 2.3644 0.9075 1.0853 0.8651 0.9928 4.6811 4.3343 4.1734 1.2320 1.4152 7.7983 11.1108 8.9885 8.5408 6.3828 3.0200 2.7806 3.0183 8.2482 9.5350 9.6826 12.8762 6.2831 6.3540 6.4407 6.5266 6.4943 6.5051 6.6025 6.6309 6.6760 0.0004 0.0609 0.0636 0.0678 4.8284 2.0317 3.6801 3.0002 0.3672 0.1553 0.1921 3.9675 22.1397 0.1103 0.0005 0.2206 5.5941 1.3389 17.4497 2.5944 0.1410 0.2536 0.0183 32.7915 3.8682 52.2473 0.8462 34.1798 63.5192 18.4526 0.0530 8.2081 0.0740 77.8180 11.5925 4.3398 0.1281 9.2079 0.0789 0.9353 0.0169 6.3370 13.1735 5.1175 30.3564 32.5188 2.4363 2.5110 50.2441 74.6519 230.9811 248.6516 0.1184 2.6620 53.7973 64.0098 8.7379 21.7532 61.0658 4.0769 5.4126 22.3160 5.6910 83.9971 1.2954 4.4589 0.5002 10.8544 26.6806 26.2164 1.7872 2.0227 1.6082 0.2044 5.7548 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.18 0.00 0.00 -0.13 0.00 0.00 0.33 0.00 0.00 -0.12 0.00 0.00 -0.05 0.00 0.00 0.07 0.00 0.00 -0.09 0.00 0.00 -0.23 0.00 0.00 0.08 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.22 0.00 0.00 -0.02 0.00 0.00 0.14 0.00 0.00 -0.37 0.00 0.00 0.17 0.00 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