Gaussian 09 GINC-KIMIK2032 CBGUSER 000232641 EM64L-G09RevD.01 20-Dec-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 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7589.inp" -scrdir="/scratch/" chk=000232641.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 000232641 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 4 5 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 17 17 18 10 5 5 6 8 19 11 7 11 10 12 9 13 10 14 15 16 20 17 21 18 22 16 23 24 18 25 26 1.2167 1.2183 1.2328 1.3873 1.4192 1.0428 1.4549 1.4251 1.4302 1.4853 1.3972 1.4088 1.4126 1.4789 1.4091 1.414 1.402 1.0996 1.3902 1.0886 1.3896 1.0959 1.3863 1.0996 1.0899 1.4063 1.0922 1.089 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 2 2 3 4 4 7 6 6 10 4 4 9 8 8 10 1 1 7 5 5 6 7 7 16 8 8 17 9 9 18 11 11 16 12 12 15 13 13 18 14 14 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 19 19 3 11 11 7 11 11 10 12 12 9 13 13 10 14 14 7 9 9 6 15 15 16 20 20 17 21 21 18 22 22 16 23 23 15 24 24 18 25 25 17 26 26 122.0062 119.2811 118.7127 123.3048 118.4526 118.2426 119.9178 121.514 118.5682 121.2072 120.1578 118.635 120.2106 118.9569 120.8325 121.1193 118.9202 119.9606 121.6709 122.7902 115.5389 123.1169 117.3681 119.515 120.9531 118.6179 120.429 118.9256 120.6856 120.3888 120.461 118.3854 121.1537 121.0645 118.3673 120.5681 119.7414 119.9343 120.3243 120.8641 119.6258 119.5101 119.9967 120.2417 119.7616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D67 D68 8 8 19 19 6 6 19 19 2 2 3 3 4 4 11 11 4 4 7 7 6 6 12 12 6 6 10 10 4 4 13 13 4 4 9 9 8 8 14 14 8 8 10 10 5 5 6 6 7 7 20 20 8 8 21 21 9 9 22 22 11 11 23 23 13 13 25 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 18 7 11 7 11 9 13 9 13 6 15 6 15 10 12 10 12 5 15 5 15 1 9 1 9 16 20 16 20 10 14 10 14 17 21 17 21 1 7 1 7 18 22 18 22 16 23 16 23 15 24 15 24 18 25 18 25 17 26 17 26 12 24 12 24 14 26 14 26 0.0027 -179.9974 -179.9936 0.0063 -0.0039 179.9961 179.9925 -0.0076 179.9852 -0.0146 -0.0077 179.9925 0.0035 -179.9982 -179.9964 0.0019 -0.0022 179.9976 179.9977 -0.0025 179.9955 -0.008 -0.0028 179.9937 0.0001 -179.9992 179.9984 -0.0009 -0.0012 179.9998 179.9988 -0.0002 -179.9992 0.0006 0.0008 -179.9994 -179.9967 0.0069 0.0022 -179.9942 -0.0006 179.9986 -179.9996 -0.0003 -179.999 0.0027 0.0012 -179.9971 -0.0014 179.9988 179.9978 -0.0019 -0.0006 179.9995 179.9996 -0.0003 0.0008 -179.9995 -179.9984 0.0012 0.0008 -179.9995 179.9991 -0.0012 -0.0002 -179.9998 179.9997 0.0001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 7001 LenP2D= 23843. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.28D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00966 0.01003 0.01224 0.01537 0.01572 0.01626 0.01654 0.01716 0.01745 0.01807 0.01857 0.01946 0.02033 0.02046 0.02075 0.02088 0.02094 0.02111 0.02124 0.02131 0.02161 0.02183 0.09612 0.14541 0.15716 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.18337 0.22002 0.22107 0.22496 0.23267 0.23810 0.24269 0.24662 0.24997 0.25011 0.25131 0.25695 0.30958 0.33401 0.33710 0.33730 0.33902 0.34141 0.34579 0.34832 0.34946 0.35065 0.36504 0.38319 0.40030 0.40676 0.41079 0.41663 0.42270 0.43565 0.44168 0.45275 0.45766 0.46164 0.46647 0.46854 0.49526 0.65322 0.82470 0.89454 0.96779 RFO step: Lambda=-1.08383779D-06. 1 2 0.00036974 0.00000012 0.00000021 0.00000021 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 A44 A45 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 D67 D68 2.41132 2.43529 2.48428 2.60579 2.64503 1.95796 2.76434 2.71639 2.72481 2.81807 2.66863 2.69924 2.68584 2.79967 2.68336 2.67083 2.66569 2.07009 2.65378 2.07078 2.65255 2.06900 2.65913 2.06596 2.06629 2.68910 2.06979 2.06813 2.15155 2.00507 2.12656 2.12716 2.08363 2.07240 2.08838 2.13751 2.05730 2.10552 2.09355 2.08412 2.09563 2.08754 2.10001 2.10196 2.07768 2.10355 2.12176 2.13810 2.02333 2.12886 2.04412 2.11020 2.11818 2.03992 2.12508 2.08614 2.09178 2.10527 2.10690 2.04937 2.12692 2.09990 2.05950 2.12378 2.08724 2.10312 2.09283 2.10610 2.08520 2.09189 2.08954 2.10085 2.09280 0.00003 -3.14153 -3.14150 0.00013 -0.00003 3.14158 3.14150 -0.00008 3.14145 -0.00004 -0.00022 3.14148 0.00002 -3.14158 3.14157 -0.00003 0.00008 3.14157 -3.14147 0.00001 -3.14151 -0.00006 0.00009 3.14154 0.00002 -3.14158 -3.14158 0.00001 -0.00002 3.14159 3.14156 -0.00001 -3.14159 0.00000 0.00001 -3.14158 3.14151 0.00006 -0.00011 -3.14155 0.00000 3.14159 -3.14157 0.00002 3.14150 -0.00008 0.00001 -3.14157 0.00001 3.14158 -3.14158 -0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 -0.00002 3.14159 3.14156 -0.00001 0.00000 -3.14159 3.14159 0.00000 -0.00022 -0.00027 0.00041 -0.00001 -0.00004 -0.00012 -0.00023 0.00001 0.00015 0.00019 0.00006 0.00001 0.00002 0.00019 0.00008 0.00004 0.00022 -0.00003 0.00016 0.00004 0.00014 0.00000 -0.00004 0.00002 0.00002 0.00013 0.00002 0.00004 0.00009 -0.00007 -0.00002 0.00023 -0.00012 -0.00011 -0.00003 -0.00004 0.00006 0.00002 -0.00004 0.00001 -0.00002 -0.00005 0.00006 0.00002 0.00000 -0.00002 0.00003 0.00006 -0.00009 0.00011 -0.00006 -0.00005 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -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 0.00000 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 -0.00007 -0.00011 0.00000 -0.00001 0.00008 0.00004 -0.00028 -0.00001 0.00006 -0.00003 -0.00006 -0.00004 -0.00002 -0.00001 -0.00002 0.00009 0.00000 0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00008 0.00001 0.00000 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00011 0.00007 0.00004 -0.00001 -0.00010 0.00010 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00002 0.00012 0.00005 -0.00017 -0.00002 0.00005 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00002 -0.00001 0.00008 -0.00002 -0.00006 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00032 -0.00031 0.00032 0.00034 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00002 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 -0.00031 0.00052 -0.00005 -0.00014 -0.00022 -0.00087 0.00000 0.00033 0.00049 0.00010 -0.00001 0.00001 0.00049 0.00014 0.00008 0.00048 -0.00009 0.00031 0.00009 0.00027 -0.00001 -0.00013 0.00007 0.00006 0.00027 0.00006 0.00010 0.00028 -0.00027 -0.00001 0.00088 -0.00042 -0.00046 -0.00009 -0.00017 0.00026 0.00008 -0.00014 0.00006 -0.00010 -0.00014 0.00024 0.00011 -0.00004 -0.00007 0.00006 0.00021 -0.00027 0.00043 -0.00018 -0.00025 -0.00003 0.00027 -0.00024 -0.00013 0.00004 0.00009 -0.00006 0.00011 -0.00006 0.00015 -0.00015 0.00000 0.00000 -0.00004 0.00004 -0.00005 0.00004 0.00001 0.00003 -0.00006 0.00002 -0.00007 -0.00014 -0.00010 -0.00017 0.00007 0.00007 0.00010 0.00010 0.00025 0.00008 -0.00013 -0.00029 -0.00009 -0.00005 -0.00002 0.00002 -0.00011 0.00006 -0.00017 -0.00001 -0.00036 0.00023 -0.00040 0.00019 -0.00001 -0.00002 0.00003 0.00002 0.00009 0.00003 0.00009 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00036 -0.00023 0.00042 -0.00017 -0.00002 0.00001 -0.00007 -0.00005 0.00015 0.00013 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00031 -0.00042 0.00052 -0.00005 -0.00005 -0.00018 -0.00115 -0.00001 0.00039 0.00046 0.00005 -0.00005 -0.00001 0.00048 0.00012 0.00017 0.00048 -0.00008 0.00029 0.00007 0.00024 -0.00001 -0.00022 0.00008 0.00005 0.00024 0.00006 0.00009 0.00027 -0.00025 -0.00002 0.00078 -0.00036 -0.00042 -0.00009 -0.00027 0.00036 0.00008 -0.00015 0.00007 -0.00011 -0.00016 0.00027 0.00011 -0.00006 -0.00005 0.00006 0.00019 -0.00025 0.00055 -0.00013 -0.00042 -0.00005 0.00032 -0.00027 -0.00015 0.00007 0.00009 -0.00006 0.00013 -0.00007 0.00023 -0.00017 -0.00006 0.00003 -0.00008 0.00005 -0.00004 0.00005 0.00000 0.00004 -0.00006 0.00002 -0.00007 -0.00014 -0.00008 -0.00015 0.00007 0.00007 0.00009 0.00008 -0.00008 -0.00022 0.00019 0.00005 -0.00009 -0.00005 -0.00002 0.00002 -0.00009 0.00006 -0.00016 -0.00001 -0.00035 0.00023 -0.00039 0.00019 -0.00001 -0.00002 0.00003 0.00002 0.00008 0.00003 0.00009 0.00003 -0.00003 -0.00001 -0.00003 -0.00002 0.00036 -0.00022 0.00042 -0.00017 -0.00002 0.00001 -0.00007 -0.00005 0.00014 0.00012 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00001 2.41101 2.43487 2.48480 2.60574 2.64498 1.95778 2.76319 2.71638 2.72520 2.81853 2.66868 2.69919 2.68583 2.80016 2.68348 2.67101 2.66617 2.07000 2.65406 2.07084 2.65279 2.06899 2.65892 2.06604 2.06635 2.68934 2.06985 2.06823 2.15182 2.00482 2.12654 2.12794 2.08327 2.07198 2.08829 2.13724 2.05766 2.10560 2.09340 2.08419 2.09552 2.08738 2.10029 2.10206 2.07762 2.10350 2.12182 2.13829 2.02308 2.12942 2.04399 2.10978 2.11813 2.04024 2.12481 2.08599 2.09184 2.10536 2.10684 2.04950 2.12684 2.10014 2.05933 2.12372 2.08727 2.10304 2.09288 2.10605 2.08525 2.09188 2.08958 2.10079 2.09282 -0.00004 3.14152 -3.14158 -0.00002 0.00005 -3.14154 3.14159 0.00000 3.14138 -0.00026 -0.00003 3.14153 -0.00007 3.14155 3.14155 -0.00001 -0.00001 -3.14156 3.14155 0.00000 3.14133 0.00017 -0.00030 -3.14146 0.00001 3.14159 -3.14156 0.00003 0.00006 -3.14156 -3.14154 0.00002 3.14157 -0.00002 -0.00002 3.14159 -3.14132 -0.00016 0.00031 3.14146 -0.00001 -3.14159 3.14155 -0.00003 -3.14154 0.00003 0.00001 3.14158 0.00001 -3.14159 -3.14157 0.00002 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14158 3.14158 -0.00001 -0.00001 3.14158 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000409 0.000072 0.001710 0.000370 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.739134e-07 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 4 5 6 6 7 7 8 8 9 9 11 12 12 13 13 14 14 15 15 16 17 17 18 10 5 5 6 8 19 11 7 11 10 12 9 13 10 14 15 16 20 17 21 18 22 16 23 24 18 25 26 1.276 1.2887 1.3146 1.3789 1.3997 1.0361 1.4628 1.4375 1.4419 1.4913 1.4122 1.4284 1.4213 1.4815 1.42 1.4133 1.4106 1.0954 1.4043 1.0958 1.4037 1.0949 1.4072 1.0933 1.0934 1.423 1.0953 1.0944 -DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 A44 A45 6 6 8 2 2 3 4 4 7 6 6 10 4 4 9 8 8 10 1 1 7 5 5 6 7 7 16 8 8 17 9 9 18 11 11 16 12 12 15 13 13 18 14 14 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 19 19 3 11 11 7 11 11 10 12 12 9 13 13 10 14 14 7 9 9 6 15 15 16 20 20 17 21 21 18 22 22 16 23 23 15 24 24 18 25 25 17 26 26 123.2748 114.8823 121.8429 121.8774 119.3831 118.7395 119.6556 122.47 117.8744 120.6372 119.9516 119.4112 120.0708 119.6073 120.3219 120.4332 119.0424 120.5244 121.5677 122.5039 115.9284 121.9749 117.1194 120.9056 121.3628 116.8789 121.7582 119.527 119.8499 120.6231 120.7166 117.4201 121.8633 120.3156 118.0006 121.6838 119.59 120.4996 119.9104 120.6705 119.4733 119.8562 119.7216 120.3697 119.9087 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D60 D61 D62 D63 D64 D65 D66 D67 8 8 19 19 6 6 19 19 2 2 3 3 4 4 11 11 4 4 7 7 6 6 12 12 6 6 10 10 4 4 13 13 4 4 9 9 8 8 14 14 8 8 10 10 5 5 6 6 7 7 20 20 8 8 21 21 9 9 22 22 11 11 23 23 13 13 25 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 6 6 6 6 8 8 8 8 11 11 11 11 7 7 7 7 11 11 11 11 10 10 10 10 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 18 18 18 7 11 7 11 9 13 9 13 6 15 6 15 10 12 10 12 5 15 5 15 1 9 1 9 16 20 16 20 10 14 10 14 17 21 17 21 1 7 1 7 18 22 18 22 16 23 16 23 15 24 15 24 18 25 18 25 17 26 17 26 12 24 12 24 14 26 14 0.0015 180.0038 -179.9948 0.0074 -0.0015 -180.0008 179.9946 -0.0047 179.992 -0.0021 -0.0125 179.9934 0.0011 180.0006 179.999 -0.0016 0.0046 -180.0015 180.0069 0.0007 180.0049 -0.0035 0.0054 -180.003 0.001 180.0009 -179.9995 0.0004 -0.0012 -180.0 -180.0019 -0.0007 180.0001 -0.0001 0.0008 180.0006 -180.0049 0.0036 -0.0062 180.0023 0.0002 -180.0003 180.0014 0.001 -180.0052 -0.0047 0.0006 180.0011 0.0004 -180.0006 -179.9995 -0.0005 -0.0003 -180.0002 179.9999 0.0 0.0003 -180.0001 180.0007 0.0003 -0.0012 179.9998 -180.0017 -0.0008 -0.0002 180.0002 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.116935 0.000000 6.419803 2.157190 0.000000 4.104058 4.164898 2.610694 0.000000 6.146938 1.218259 1.232849 2.950410 0.000000 3.643707 3.616866 2.821841 1.387306 2.536849 0.000000 2.363084 4.754250 4.240287 2.434723 3.814412 1.425150 0.000000 3.630574 5.584073 3.936864 1.419198 4.369403 2.454746 2.850478 0.000000 2.369879 6.404395 5.059416 2.451694 5.236344 2.863645 2.507444 1.408772 0.000000 1.216687 6.112423 5.248205 2.887473 5.071382 2.535901 1.485318 2.514999 1.478880 0.000000 4.817087 2.299915 2.309552 2.458501 1.454857 1.430179 2.454757 3.768906 4.293809 3.830093 0.000000 2.800205 4.923433 5.005672 3.709083 4.264394 2.446194 1.397184 4.247640 3.788793 2.479383 2.811399 0.000000 4.820961 6.393998 4.453776 2.439430 5.187674 3.725100 4.262252 1.412611 2.453574 3.812967 4.897045 5.659207 0.000000 2.848376 7.788190 6.328436 3.730237 6.605305 4.272073 3.811493 2.426937 1.409069 2.500785 5.702230 4.974226 2.814264 0.000000 5.016856 2.691617 3.565199 3.735882 2.450964 2.457070 2.808361 4.911657 5.135921 4.292958 1.413961 2.411588 6.155879 6.521222 0.000000 4.201876 4.077865 4.742219 4.221634 3.738582 2.834429 2.435749 5.107490 4.943168 3.780159 2.437999 1.402031 6.476033 6.226663 1.386256 0.000000 5.045203 7.761503 5.843685 3.705259 6.549168 4.867964 5.110842 2.414067 2.807050 4.285903 6.146383 6.482579 1.390178 2.421345 7.325029 7.472215 0.000000 4.236269 8.379079 6.656934 4.214182 7.163945 5.093741 4.936191 2.795029 2.429364 3.778924 6.489876 6.201657 2.432343 1.389619 7.487237 7.371548 1.406339 0.000000 5.146867 3.782987 1.862043 1.042835 2.593235 2.104115 3.376798 2.126889 3.384903 3.930249 2.662979 4.546216 2.623871 4.551363 4.066357 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22.55172 22.56229 22.56827 22.61140 22.66041 22.66614 22.67758 22.71709 22.76906 22.78107 31.33025 31.50640 41.46580 41.55654 41.58655 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 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 -18.80870 -18.80656 -18.75056 -14.23463 -14.06824 -10.00118 -9.99170 -9.98197 -9.97960 -9.94619 -9.93963 -9.93846 -9.93203 -9.93029 -9.92964 -9.92923 -9.92252 -9.92030 -1.18365 -1.01209 -0.97957 -0.91856 -0.82924 -0.80023 -0.76622 -0.73076 -0.71503 -0.69781 -0.65606 -0.61794 -0.60256 -0.57985 -0.55400 -0.52720 -0.51991 -0.51507 -0.50201 -0.48940 -0.46878 -0.44827 -0.44357 -0.44198 -0.42125 -0.41885 -0.40672 -0.40472 -0.37690 -0.36401 -0.36291 -0.36089 -0.35154 -0.33450 -0.32754 -0.32021 -0.28807 -0.27491 -0.26791 -0.26077 -0.25659 -0.25052 -0.21297 -0.21085 -0.13667 -0.09893 -0.06863 -0.05001 -0.03491 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AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.260592 0.000000 6.513550 2.275601 0.000000 4.156862 4.244260 2.617636 0.000000 6.215400 1.288701 1.314622 2.957850 0.000000 3.709906 3.698118 2.859362 1.378926 2.540250 0.000000 2.417520 4.843291 4.292389 2.434991 3.827788 1.437454 0.000000 3.698894 5.643770 3.903782 1.399691 4.356771 2.445088 2.859195 0.000000 2.419676 6.493477 5.067230 2.450095 5.248822 2.873170 2.520084 1.428378 0.000000 1.276018 6.202781 5.278632 2.880921 5.083521 2.544583 1.491259 2.525669 1.481524 0.000000 4.883560 2.377075 2.391112 2.472933 1.462825 1.441909 2.466470 3.772065 4.314972 3.845468 0.000000 2.856325 5.003612 5.078089 3.720876 4.278563 2.467283 1.412177 4.271134 3.819688 2.507275 2.817114 0.000000 4.889396 6.450001 4.398278 2.438212 5.179147 3.725033 4.279852 1.421285 2.471876 3.828869 4.909238 5.691396 0.000000 2.892154 7.884837 6.331920 3.736703 6.625407 4.292095 3.837395 2.454760 1.419972 2.519567 5.734005 5.020743 2.835298 0.000000 5.099324 2.742716 3.648890 3.755360 2.454038 2.483968 2.840491 4.929041 5.174633 4.331372 1.413344 2.435208 6.179192 6.573231 0.000000 4.266826 4.149848 4.834221 4.243062 3.757732 2.864312 2.461229 5.133083 4.981237 3.815048 2.446498 1.410622 6.509983 6.279522 1.407152 0.000000 5.117352 7.835305 5.802591 3.716927 6.557094 4.885374 5.144497 2.441207 2.834530 4.316052 6.175849 6.534141 1.404319 2.444557 7.369171 7.526181 0.000000 4.294757 8.474177 6.644905 4.230369 7.186659 5.120418 4.973363 2.830683 2.454139 3.809700 6.529217 6.258955 2.456788 1.403669 7.544832 7.433882 1.423013 0.000000 5.191579 3.782733 1.789720 1.036108 2.526199 2.043829 3.342659 2.136099 3.400771 3.915923 2.603706 4.509332 2.672280 4.586126 4.008863 4.783420 4.068234 4.855831 0.000000 2.480014 6.078610 6.147307 4.576064 5.373876 3.439626 2.143133 4.878336 4.125068 2.659315 3.912058 1.095442 6.286197 5.110811 3.440578 2.194651 6.947704 6.452329 5.449634 0.000000 5.848339 6.157903 3.950686 2.671548 4.949702 4.049887 4.897694 2.184314 3.462903 4.707794 4.998236 6.280301 1.095807 3.931101 6.364451 6.912637 2.177307 3.452977 2.462357 6.997656 0.000000 2.545454 8.600361 7.219761 4.602190 7.377352 4.920251 4.167212 3.432637 2.155680 2.693893 6.341019 5.135071 3.929724 1.094868 6.999792 6.491605 3.451233 2.188970 5.524000 4.988366 5.025465 0.000000 6.175224 2.352583 3.925375 4.624408 2.615200 3.459025 3.933387 5.884887 6.232961 5.424444 2.154900 3.438568 7.062306 7.640322 1.093259 2.188904 8.310406 8.569483 4.694267 4.366387 7.131019 8.089404 0.000000 4.921698 4.786246 5.788063 5.336475 4.623789 3.957747 3.450624 6.200824 5.954571 4.686391 3.436007 2.179706 7.588594 7.195442 2.170286 1.093436 8.572007 8.406633 5.860909 2.542170 8.005752 7.301112 2.526662 0.000000 6.192029 8.553698 6.410604 4.599406 7.300748 5.849799 6.208980 3.433097 3.929814 5.411337 7.072028 7.607138 2.164566 3.435430 8.322920 8.559479 1.095288 2.185509 4.775241 8.040832 2.501434 4.359840 9.223510 9.617351 0.000000 4.965106 9.568389 7.720412 5.324735 8.280715 6.193652 5.956391 3.925060 3.447006 4.690730 7.611066 7.185542 3.443852 2.172864 8.595312 8.414584 2.185349 1.094408 5.933749 7.273980 4.352194 2.534992 9.632074 9.354704 2.513968 0.000000 0.7518934 0.3240807 0.2264684 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6996 LenP2D= 23751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -833.854392931719 -833.097487166140 0.756905765579 -833.690660578389 -0.593173412249 -831.563104307351 2.127556271038 -834.217946427115 -2.654842119764 -834.113531944714 0.104414482401 -834.236621863692 -0.123089918978 -834.257216777330 -0.020594913638 -834.258131431382 -0.000914654052 -834.258350730566 -0.000219299184 -834.258371808959 -0.000021078393 -834.258363672579 0.000008136380 -834.258361169021 0.000002503558 -834.258364141771 -0.000002972750 -834.258364126705 0.000000015066 -834.258364227246 -0.000000100541 -834.258364236631 -0.000000009385 -834.258364238335 -0.000000001704 -834.258364238401 -0.000000000065 -834.258364238417 -0.000000000016 -834.258364238 20 8.313910084771e+02 -4.397152584763e+03 1.506325239532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.08137523e-01 -1.53189004e-01 1.06203088e-04 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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.027292595 0.077210786 0.000005027 -0.096957660 -0.008832240 0.000007264 0.061475289 -0.075034873 -0.000028552 0.015633121 -0.001693753 -0.000001572 0.027434160 0.065143731 0.000024969 0.002610352 -0.019971057 -0.000006257 0.004400689 -0.002074583 -0.000002748 -0.021788889 -0.009774426 -0.000002489 0.000066170 0.006000365 -0.000002113 -0.021659646 -0.067456842 0.000002242 -0.000348248 0.021832335 -0.000000835 -0.002983993 0.012097127 0.000000905 -0.004814454 -0.002220791 -0.000001054 0.002890684 0.010553712 0.000000490 -0.013367770 -0.017386985 -0.000001331 0.000177696 0.014402893 0.000002983 0.007818201 -0.010275871 -0.000000557 0.011134957 0.002809027 0.000001572 -0.003154235 0.013616099 0.000003587 0.001613743 -0.003821386 -0.000000164 -0.002723265 -0.004083731 -0.000000390 -0.001683387 -0.000182897 0.000000488 0.004188973 -0.000809178 -0.000001581 -0.002237155 0.001412534 -0.000000126 0.001141663 -0.002022136 -0.000000195 0.003840409 0.000562140 0.000000437 0.096957660 0.022345063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -834.278757779885 -834.278817326750 -0.000059546865 -834.278789748070 0.000027578680 -834.278818630123 -0.000028882053 -834.278825258849 -0.000006628726 -834.278825309179 -0.000000050330 -834.278825378747 -0.000000069568 -834.278825380010 -0.000000001264 -834.278825380262 -0.000000000251 -834.278825380291 -0.000000000030 -834.278825380315 -0.000000000023 -834.278825380 11 8.304326253515e+02 -4.370750855830e+03 1.493737182315e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 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 -18.812246 -18.811451 -18.750925 -14.223730 -14.073708 -10.007172 -9.996122 -9.993699 -9.986055 -9.953270 -9.948372 -9.944975 -9.940615 -9.937888 -9.936803 -9.935668 -9.928175 -9.927555 -1.118425 -0.963603 -0.947052 -0.926175 -0.828846 -0.798343 -0.764392 -0.732519 -0.716463 -0.698805 -0.657647 -0.620782 -0.606950 -0.585268 -0.557139 -0.529360 -0.523906 -0.503231 -0.486701 -0.480875 -0.469410 -0.450620 -0.445191 -0.439462 -0.420559 -0.419253 -0.409879 -0.405182 -0.375260 -0.367624 -0.361017 -0.355168 -0.352416 -0.338235 -0.328219 -0.320467 -0.280588 -0.272271 -0.270035 -0.262597 -0.253881 -0.249989 -0.213988 -0.211759 -0.152101 -0.108433 -0.076605 -0.056951 -0.040168 -0.002082 0.040091 0.063815 0.069163 0.080687 0.100105 0.111102 0.117807 0.118880 0.119129 0.131906 0.140532 0.148673 0.152473 0.166825 0.184091 0.189198 0.191362 0.204312 0.210537 0.216693 0.226451 0.229384 0.241174 0.244217 0.254863 0.262703 0.266302 0.281352 0.287936 0.294404 0.303654 0.313438 0.313937 0.320887 0.328317 0.334903 0.337483 0.345246 0.349852 0.350254 0.360824 0.361127 0.368209 0.369525 0.377022 0.392269 0.400655 0.416574 0.425619 0.436943 0.438305 0.445930 0.466049 0.467207 0.486166 0.509462 0.518139 0.524885 0.530324 0.545088 0.551746 0.567082 0.576698 0.586074 0.598658 0.608142 0.613707 0.629400 0.632097 0.651747 0.657746 0.680397 0.692441 0.713502 0.718160 0.765728 0.792793 0.802474 0.813005 0.831062 0.856681 0.880269 0.900548 0.912216 0.924502 0.936233 0.958368 0.963154 0.965501 0.988767 1.005027 1.009458 1.078335 1.092525 1.122525 1.132734 1.155398 1.166555 1.183412 1.201655 1.233137 1.252949 1.296521 1.375631 1.427150 1.457278 1.478903 1.562055 1.675591 1.737576 22.214451 22.409651 22.494397 22.544726 22.556750 22.561059 22.600995 22.647040 22.654058 22.665200 22.704254 22.748119 22.759820 31.337296 31.500851 41.441918 41.539132 41.556414 29.116936 29.116763 29.117491 22.047064 22.043333 15.954038 15.954527 15.953578 15.954305 15.953920 15.951950 15.953944 15.955004 15.951939 15.955736 15.954496 15.954069 15.955723 2.475811 2.738495 2.508134 2.020921 1.629866 1.594769 1.829874 1.692224 1.715616 1.722886 1.913634 1.580983 1.634266 1.683331 1.758650 1.439418 1.587256 1.930499 1.776381 1.658883 1.983133 1.484292 1.470120 1.582717 1.756263 1.152098 1.495473 1.308883 1.801026 1.439718 1.039463 1.467562 1.689832 1.560346 1.619329 1.178376 2.408957 2.394245 1.352968 1.289509 2.592941 1.380964 1.661117 2.370270 2.333757 1.848823 1.506994 1.654877 1.705563 1.825817 2.974861 1.853713 1.856856 1.437510 1.717078 1.290552 1.477105 2.108336 1.284281 1.588620 1.572603 2.395392 1.601607 1.742795 1.514345 1.679756 1.805953 1.395623 2.372157 2.077129 1.245974 1.226316 1.070371 1.381545 1.276351 1.991597 1.712187 1.326428 2.009386 1.369937 2.444111 1.356635 2.068673 1.739317 2.034492 2.191442 1.397608 1.704308 1.517485 1.828594 1.519089 1.758938 1.755264 1.835354 2.138673 1.527171 2.260141 2.167918 2.494254 1.618292 2.421970 1.531640 1.562078 2.293964 2.450595 2.220668 2.686368 1.781305 2.334862 2.472585 1.784524 2.096491 2.141868 2.988883 2.745247 2.585275 2.018496 2.116894 2.654507 2.948731 2.970880 2.527056 2.802344 2.363191 2.361139 2.430314 2.350225 2.582936 2.432994 2.247352 2.604293 2.704206 2.773765 2.574577 2.892337 2.847339 2.899045 2.871852 2.841992 2.918966 2.759944 2.773627 3.013788 2.881400 2.651665 2.958885 2.798250 2.897218 2.909135 2.670546 2.915477 2.685612 2.770139 3.868028 3.071257 2.947818 3.971329 4.887722 5.204911 5.351284 57.413578 57.407744 57.412691 57.409009 57.406013 57.408234 57.405751 57.397909 57.399671 57.401315 57.390655 57.382544 57.382080 80.065989 80.070621 105.851275 105.839725 105.842364 8.304326253515D+02 PT1884.500S 2017-12-20T00:55:10.000+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 O O O N N C C C C C C C C C C C C C H H H H H H H H -0.204474 -0.174927 -0.241591 -0.493646 0.042517 0.115365 0.221885 0.262075 0.169750 0.071712 0.220244 -0.377641 -0.391748 -0.352919 -0.375330 -0.224391 -0.205456 -0.257611 0.370522 0.285296 0.250307 0.278145 0.284775 0.247660 0.238185 0.241297 0.00000 -10.00717 -9.99612 -9.99370 -9.98605 -9.95327 -9.94837 -9.94497 -9.94062 -9.93789 -9.93680 -9.93567 -9.92818 -9.92756 -1.11843 -0.96360 -0.94705 -0.92617 -0.82885 -0.79834 -0.76439 -0.73252 -0.71646 -0.69881 -0.65765 -0.62078 -0.60695 -0.58527 -0.55714 -0.52936 -0.52391 -0.50323 -0.48670 -0.48087 -0.46941 -0.45062 -0.44519 -0.43946 -0.42056 -0.41925 -0.40988 -0.40518 -0.37526 -0.36762 -0.36102 -0.35517 -0.35242 -0.33824 -0.32822 -0.32047 -0.28059 -0.27227 -0.27004 -0.26260 -0.25388 -0.24999 -0.21399 -0.21176 -0.15210 -0.10843 -0.07661 -0.05695 -0.04017 -0.00208 0.04009 0.06382 0.06916 0.08069 0.10011 0.11110 0.11781 0.11888 0.11913 0.13191 0.14053 0.14867 0.15247 0.16682 0.18409 0.18920 0.19136 0.20431 0.21054 0.21669 0.22645 0.22938 0.24117 0.24422 0.25486 0.26270 0.26630 0.28135 0.28794 0.29440 0.30365 0.31344 0.31394 0.32089 0.32832 0.33490 0.33748 0.34525 0.34985 0.35025 0.36082 0.36113 0.36821 0.36953 0.37702 0.39227 0.40065 0.41657 0.42562 0.43694 0.43830 0.44593 0.46605 0.46721 0.48617 0.50946 0.51814 0.52488 0.53032 0.54509 0.55175 0.56708 0.57670 0.58607 0.59866 0.60814 0.61371 0.62940 0.63210 0.65175 0.65775 0.68040 0.69244 0.71350 0.71816 0.76573 0.79279 0.80247 0.81301 0.83106 0.85668 0.88027 0.90055 0.91222 0.92450 0.93623 0.95837 0.96315 0.96550 0.98877 1.00503 1.00946 1.07834 1.09252 1.12253 1.13273 1.15540 1.16656 1.18341 1.20166 1.23314 1.25295 1.29652 1.37563 1.42715 1.45728 1.47890 1.56206 1.67559 1.73758 22.21445 22.40965 22.49440 22.54473 22.55675 22.56106 22.60100 22.64704 22.65406 22.66520 22.70425 22.74812 22.75982 31.33730 31.50085 41.44192 41.53913 41.55641 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 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 -18.81225 -18.81145 -18.75093 -14.22373 -14.07371 -10.00717 -9.99612 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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 1.13253 0.85917 0.97356 0.86951 1.30276 1.07030 0.99214 0.43486 0.24395 0.36489 1.13276 0.85882 0.99153 0.93367 0.87519 1.36090 1.05057 0.18413 0.44014 0.36949 1.13272 0.85891 0.98182 0.94254 1.14845 1.06963 1.08181 0.32710 0.31334 0.41018 1.15910 0.83108 0.82293 0.76777 0.97688 1.02830 1.12638 0.11094 0.20162 0.43908 1.15965 0.83048 0.89088 0.65369 0.94872 0.98701 0.97424 0.04779 0.17097 0.31428 1.17433 0.81380 0.76154 0.35423 0.89062 0.90195 0.79263 -0.05695 0.07996 0.17956 1.17429 0.81380 0.74929 0.47157 0.92259 0.89589 0.80944 -0.12422 -0.19999 0.25028 1.17436 0.81384 0.76356 0.33980 0.82691 0.95767 0.79710 0.03267 -0.14486 0.19149 1.17429 0.81381 0.74973 0.46086 0.92834 0.89420 0.80715 -0.06329 -0.19349 0.24434 1.17451 0.81370 0.77996 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AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000232641 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C13H8N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15069999999992 0 1 AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29914.inp" -scrdir="/scratch/" chk=000232641-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232641 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000623 0.000145 0.002712 0.000550 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.321807e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.3022210189 196 464 196 62 62 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 26 26 26 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.260592 0.000000 6.513550 2.275601 0.000000 4.156863 4.244260 2.617636 0.000000 6.215400 1.288702 1.314621 2.957849 0.000000 3.709907 3.698118 2.859362 1.378926 2.540250 0.000000 2.417521 4.843290 4.292389 2.434991 3.827788 1.437454 0.000000 3.698895 5.643770 3.903782 1.399691 4.356771 2.445089 2.859196 0.000000 2.419676 6.493477 5.067230 2.450095 5.248821 2.873170 2.520084 1.428378 0.000000 1.276018 6.202781 5.278632 2.880921 5.083521 2.544583 1.491259 2.525670 1.481525 0.000000 4.883561 2.377075 2.391111 2.472933 1.462825 1.441910 2.466470 3.772066 4.314973 3.845469 0.000000 2.856325 5.003612 5.078089 3.720876 4.278563 2.467283 1.412176 4.271134 3.819687 2.507274 2.817114 0.000000 4.889396 6.450001 4.398279 2.438213 5.179147 3.725033 4.279852 1.421285 2.471876 3.828870 4.909239 5.691395 0.000000 2.892154 7.884837 6.331920 3.736704 6.625407 4.292095 3.837396 2.454760 1.419972 2.519568 5.734005 5.020743 2.835297 0.000000 5.099324 2.742716 3.648890 3.755360 2.454038 2.483967 2.840490 4.929041 5.174632 4.331372 1.413344 2.435208 6.179192 6.573230 0.000000 4.266827 4.149848 4.834220 4.243062 3.757731 2.864312 2.461228 5.133083 4.981237 3.815048 2.446498 1.410623 6.509984 6.279522 1.407152 0.000000 5.117352 7.835306 5.802592 3.716927 6.557094 4.885375 5.144497 2.441207 2.834530 4.316052 6.175850 6.534141 1.404319 2.444556 7.369171 7.526182 0.000000 4.294757 8.474178 6.644905 4.230369 7.186659 5.120418 4.973363 2.830682 2.454139 3.809700 6.529217 6.258954 2.456787 1.403669 7.544832 7.433882 1.423012 0.000000 5.191579 3.782733 1.789720 1.036108 2.526199 2.043829 3.342659 2.136099 3.400770 3.915923 2.603706 4.509332 2.672280 4.586125 4.008863 4.783420 4.068234 4.855831 0.000000 2.480015 6.078610 6.147307 4.576065 5.373876 3.439626 2.143133 4.878337 4.125068 2.659315 3.912059 1.095442 6.286197 5.110811 3.440578 2.194651 6.947705 6.452330 5.449635 0.000000 5.848339 6.157904 3.950686 2.671548 4.949701 4.049887 4.897694 2.184313 3.462902 4.707794 4.998236 6.280300 1.095807 3.931100 6.364451 6.912637 2.177307 3.452977 2.462357 6.997656 0.000000 2.545454 8.600361 7.219761 4.602190 7.377352 4.920251 4.167212 3.432637 2.155680 2.693893 6.341020 5.135070 3.929723 1.094868 6.999792 6.491605 3.451232 2.188970 5.524000 4.988366 5.025464 0.000000 6.175224 2.352583 3.925375 4.624407 2.615200 3.459025 3.933387 5.884887 6.232961 5.424443 2.154900 3.438568 7.062307 7.640322 1.093259 2.188904 8.310406 8.569483 4.694267 4.366387 7.131019 8.089404 0.000000 4.921699 4.786247 5.788063 5.336476 4.623789 3.957747 3.450624 6.200825 5.954570 4.686391 3.436007 2.179707 7.588594 7.195442 2.170286 1.093436 8.572007 8.406633 5.860909 2.542170 8.005753 7.301112 2.526662 0.000000 6.192029 8.553699 6.410605 4.599406 7.300747 5.849799 6.208980 3.433097 3.929814 5.411338 7.072028 7.607137 2.164566 3.435429 8.322919 8.559479 1.095288 2.185509 4.775241 8.040832 2.501434 4.359840 9.223510 9.617351 0.000000 4.965106 9.568388 7.720412 5.324735 8.280714 6.193652 5.956391 3.925060 3.447006 4.690731 7.611066 7.185542 3.443851 2.172864 8.595311 8.414583 2.185348 1.094408 5.933749 7.273980 4.352193 2.534992 9.632073 9.354704 2.513967 0.000000 C13H8N2O3 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 0 232.15069999999992 AuxInfo=1/0/N:18,17,16,14,12,13,15,9,7,8,11,6,10,4,5,1,2,3/E:(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.1,17.1,18.1/rA:26O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s3;s4;s6;s4;s8;s1s7s9;s5s6;s7;s8;s9;s11;s12s15;s13;s14s17;s4;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7518934 0.3240807 0.2264684 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= 7750 NPrTT= 40872 LenC2= 6996 LenP2D= 23751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 4.41D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 192 192 192 192 192 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -833.853069305443 -833.860611583703 -0.007542278260 -831.865325774507 1.995285809197 -833.910663650308 -2.045337875802 -833.987843208213 -0.077179557904 -834.162131661297 -0.174288453085 -834.059653131810 0.102478529488 -834.259743133034 -0.200090001224 -834.276256039533 -0.016512906500 -834.278379562044 -0.002123522511 -834.278580991421 -0.000201429377 -834.278661534303 -0.000080542882 -834.278681297278 -0.000019762975 -834.278703064014 -0.000021766736 -834.278705754860 -0.000002690847 -834.278812077978 -0.000106323118 -834.278810975594 0.000001102384 -834.278812292316 -0.000001316722 -834.278812372580 -0.000000080264 -834.278812454977 -0.000000082397 -834.278812456427 -0.000000001450 -834.278812456887 -0.000000000460 -834.278812456887 0.000000000000 -834.278812456903 -0.000000000017 -834.278812457 24 8.304327980870e+02 -4.370751357614e+03 1.493737526052e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 402653184 MDV= 216146192 LenX= 216146192 LenY= 216107335 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190200963. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.48D+03 2.94D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 8.28D+02 9.86D+00. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 2.44D+00 1.33D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 2.64D-03 5.03D-03. 73 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 5.87D-07 6.86D-05. 21 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 6.10D-11 1.51D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 1.14D-14 1.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 408 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 187.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 295.460 -5.626 204.923 0.015 0.020 60.952 692.428 40.244 544.836 0.037 0.071 91.523 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1630.700S 2017-12-20T01:02:03.000+01:00 -18.81224 -18.81145 -18.75092 -14.22373 -14.07370 -10.00716 -9.99612 -9.99369 -9.98605 -9.95326 -9.94837 -9.94497 -9.94061 -9.93788 -9.93680 -9.93566 -9.92817 -9.92756 -1.11842 -0.96360 -0.94705 -0.92617 -0.82884 -0.79835 -0.76439 -0.73252 -0.71646 -0.69880 -0.65764 -0.62078 -0.60695 -0.58526 -0.55714 -0.52936 -0.52390 -0.50323 -0.48670 -0.48087 -0.46941 -0.45062 -0.44519 -0.43946 -0.42056 -0.41925 -0.40988 -0.40518 -0.37526 -0.36762 -0.36101 -0.35517 -0.35241 -0.33823 -0.32822 -0.32046 -0.28058 -0.27227 -0.27003 -0.26260 -0.25388 -0.24999 -0.21399 -0.21176 -0.15210 -0.10843 -0.07660 -0.05695 -0.04016 -0.00208 0.04010 0.06383 0.06916 0.08069 0.10011 0.11111 0.11781 0.11888 0.11913 0.13191 0.14053 0.14868 0.15250 0.16683 0.18410 0.18921 0.19137 0.20435 0.21058 0.21670 0.22653 0.22940 0.24119 0.24423 0.25492 0.26271 0.26631 0.28137 0.28795 0.29443 0.30366 0.31344 0.31394 0.32090 0.32832 0.33492 0.33749 0.34525 0.34989 0.35025 0.36083 0.36119 0.36820 0.36955 0.37704 0.39228 0.40067 0.41657 0.42563 0.43696 0.43831 0.44594 0.46604 0.46721 0.48617 0.50949 0.51814 0.52489 0.53032 0.54509 0.55174 0.56708 0.57671 0.58607 0.59866 0.60813 0.61369 0.62940 0.63209 0.65175 0.65774 0.68040 0.69244 0.71350 0.71816 0.76574 0.79280 0.80248 0.81301 0.83105 0.85670 0.88027 0.90054 0.91222 0.92450 0.93624 0.95838 0.96319 0.96556 0.98878 1.00505 1.00947 1.07838 1.09257 1.12254 1.13274 1.15541 1.16660 1.18345 1.20168 1.23315 1.25296 1.29653 1.37563 1.42715 1.45727 1.47890 1.56206 1.67559 1.73758 22.21446 22.40966 22.49440 22.54473 22.55675 22.56106 22.60100 22.64705 22.65406 22.66521 22.70426 22.74813 22.75982 31.33730 31.50086 41.44192 41.53914 41.55642 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 O O O N N C C C C C C C C C C C C C H H H H H H H H -0.243683 -0.197206 -0.266497 -0.464144 0.022314 0.108564 0.236878 0.247643 0.183975 0.055450 0.275014 -0.373246 -0.375858 -0.347484 -0.373607 -0.228601 -0.204645 -0.255151 0.365249 0.289890 0.249031 0.281281 0.290465 0.247570 0.237323 0.239472 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 C C C C C C C C C C C C C -0.243683 -0.197206 -0.266497 -0.098894 0.022314 0.108564 0.236878 0.247643 0.183975 0.055450 0.275014 -0.083355 -0.126826 -0.066204 -0.083142 0.018969 0.032679 -0.015679 0.00000 6.49415938e-01 -1.15351218e-01 -1.19410121e-04 2.95460093e+02 -5.62626917e+00 2.04923247e+02 1.45828870e-02 1.95214126e-02 6.09515887e+01 -5.4832 -4.7456 -0.0010 -0.0009 -0.0006 5.2874 61.1445 63.5920 102.5305 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 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 61.1410 63.5906 102.5299 144.2095 160.4091 190.3239 251.1030 286.5265 307.8856 321.3360 343.0450 357.0517 415.3564 448.6418 473.2649 500.4617 521.9691 548.6126 554.2687 601.3010 636.3007 654.7154 670.6747 698.5207 711.7592 719.9899 771.9598 791.4034 809.0450 832.5467 860.5028 864.7488 887.8885 890.1882 950.0703 974.1537 976.6450 1003.4860 1007.8976 1030.8113 1075.2473 1106.6422 1131.4255 1163.5897 1173.4839 1181.1076 1192.4980 1258.6656 1267.2943 1293.8939 1305.0797 1338.6587 1388.5841 1402.2114 1425.4350 1445.3268 1469.6675 1483.2005 1517.3009 1543.9720 1584.2357 1585.6763 1618.9313 1628.7808 3133.1640 3146.9409 3150.9622 3158.2507 3168.7562 3173.9718 3187.0603 3296.3374 8.4215 7.4260 6.7586 5.9058 7.6010 4.9238 5.2462 6.6758 5.3433 10.0567 10.3411 6.8914 3.8122 8.3431 4.5836 9.7349 3.5158 7.7909 3.4099 6.6724 6.8871 6.4875 6.6663 5.6965 9.2016 3.5829 1.4523 1.8467 7.6938 2.0099 1.2254 6.1421 5.4249 1.4920 6.5900 1.3551 1.3793 1.3380 1.3714 2.0859 1.7634 2.0222 4.2846 2.2528 1.1230 1.6329 1.9514 2.5623 1.7882 2.5664 3.4534 3.6358 3.8126 9.7942 3.2823 2.6762 2.9295 3.2243 3.8324 10.4449 4.1980 7.4019 5.9176 7.4677 1.0875 1.0892 1.0890 1.0944 1.0920 1.1005 1.0974 1.0796 0.0185 0.0177 0.0419 0.0724 0.1152 0.1051 0.1949 0.3229 0.2984 0.6118 0.7170 0.5176 0.3875 0.9894 0.6049 1.4366 0.5644 1.3816 0.6172 1.4214 1.6429 1.6384 1.7667 1.6376 2.7465 1.0943 0.5099 0.6815 2.9671 0.8208 0.5346 2.7061 2.5197 0.6966 3.5047 0.7576 0.7751 0.7939 0.8208 1.3059 1.2012 1.4591 3.2316 1.7971 0.9112 1.3421 1.6350 2.3916 1.6921 2.5315 3.4656 3.8388 4.3313 11.3460 3.9294 3.2938 3.7281 4.1792 5.1984 14.6701 6.2077 10.9653 9.1380 11.6725 6.2898 6.3552 6.3701 6.4318 6.4605 6.5318 6.5676 6.9113 0.0000 8.8374 0.1023 0.3470 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