Gaussian 09 GINC-KIMIK2020 CBGUSER 000066477 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 280.1967999999998 0 1 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6607.inp" -scrdir="/scratch/" chk=000066477.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000066477 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 16 16 14 14 14 14 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 13 14 15 15 16 17 17 18 18 19 19 20 11 12 13 27 28 14 29 30 21 22 8 11 13 12 14 10 11 17 12 18 15 16 16 21 22 19 23 20 24 20 25 26 1.2246 1.2246 1.4181 1.0106 1.01 1.4182 1.0105 1.01 1.1522 1.1522 1.3965 1.4771 1.4001 1.4772 1.3999 1.3963 1.4773 1.4001 1.4772 1.4001 1.3952 1.3952 1.3935 1.4386 1.4387 1.3951 1.0866 1.3952 1.0866 1.3935 1.0863 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 13 27 14 14 29 8 8 11 7 7 12 10 10 11 9 9 12 1 1 7 2 2 8 3 3 7 4 4 8 13 13 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 3 3 3 4 4 4 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 19 19 19 20 20 20 27 28 28 29 30 30 11 13 13 12 14 14 11 17 17 12 18 18 7 9 9 8 10 10 7 15 15 8 16 16 16 21 21 15 22 22 19 23 23 20 24 24 20 25 25 19 26 26 121.181 120.5032 118.3157 121.1873 120.484 118.3287 120.4834 119.9088 119.6077 120.4675 119.9221 119.6104 120.4783 119.9174 119.6043 120.4774 119.9221 119.6006 122.5987 118.359 119.0424 122.5734 118.3756 119.051 121.7676 118.2457 119.9867 121.797 118.2204 119.9826 120.0963 119.7569 120.1468 120.1036 119.8145 120.0819 119.9775 121.5036 118.5189 119.9775 121.5053 118.5172 120.105 119.9494 119.9455 120.1004 119.9478 119.9518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 A51 A52 5 6 5 6 21 22 21 22 15 16 15 16 6 5 6 5 -1 -1 -2 -2 180.0047 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9952 179.9959 179.9969 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 D69 D70 D71 D72 27 27 28 28 29 29 30 30 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 3 3 7 7 4 4 8 8 13 13 21 21 9 9 23 23 10 10 24 24 17 17 25 25 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 13 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 7 15 7 15 8 16 8 16 12 14 12 14 1 9 1 9 3 15 3 15 2 10 2 10 4 16 4 16 12 18 12 18 1 7 1 7 19 23 19 23 2 8 2 8 20 24 20 24 16 21 16 21 15 22 15 22 14 22 14 22 20 25 20 25 19 26 19 26 18 26 18 26 179.9536 -0.0558 0.0412 -179.9681 -179.956 0.0153 -0.0303 179.941 -0.028 179.9807 179.9818 -0.0094 -179.9966 -0.0301 -0.0064 179.9601 179.9906 0.0 0.0003 -179.9902 -179.9532 0.0586 0.0381 -179.95 179.9801 0.0094 -0.0112 -179.982 -0.028 179.9782 179.9938 0.0 -179.9734 0.0586 0.0049 -179.9631 -0.0144 179.9909 -179.9928 0.0125 179.9813 -0.0301 -0.0249 179.9637 0.0143 179.9988 -179.9795 0.0049 -179.9813 -0.0414 0.0095 179.9495 -179.9717 0.0184 0.0001 179.9901 -0.0096 -179.9996 -179.9493 0.0607 0.0144 -179.9904 -179.9907 0.0044 -0.0143 179.9945 -179.9992 0.0096 -0.0001 179.9911 -179.9952 -0.004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 166 180 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9655 LenP2D= 31966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 6.55D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 166 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01068 0.01068 0.01452 0.01452 0.01452 0.01452 0.01554 0.01577 0.01578 0.01579 0.01640 0.01770 0.01808 0.01859 0.01890 0.01905 0.01978 0.02115 0.02116 0.02120 0.02121 0.02154 0.02157 0.02160 0.02160 0.02166 0.02166 0.07155 0.12612 0.15831 0.16000 0.16000 0.16000 0.16000 0.16002 0.16038 0.22000 0.22278 0.22714 0.24501 0.24926 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25004 0.25293 0.25429 0.30812 0.32159 0.33254 0.34896 0.35193 0.35207 0.35254 0.35275 0.37659 0.39590 0.39774 0.40597 0.41908 0.42169 0.42505 0.42740 0.43877 0.44974 0.45801 0.45876 0.45892 0.45971 0.46053 0.46065 0.46304 0.46460 0.47877 0.48354 0.69560 0.75425 0.93361 1.22233 1.33023 RFO step: Lambda=-1.91526807D-05. 1 2 3 0.00138617 0.00000129 0.00000000 0.00000082 0.00000006 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 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 D69 D70 D71 D72 2.44640 2.44640 2.58652 1.92775 1.96028 2.58650 1.92776 1.96029 2.26349 2.26350 2.71943 2.79032 2.72883 2.79036 2.72891 2.68998 2.80036 2.68121 2.80037 2.68121 2.73307 2.73309 2.66941 2.70706 2.70707 2.65858 2.06730 2.65858 2.06730 2.68389 2.06923 2.06923 2.10925 2.02373 2.15021 2.10924 2.02371 2.15023 2.10336 2.10456 2.07526 2.10329 2.10449 2.07541 2.10732 2.09005 2.08582 2.10733 2.09005 2.08580 2.12526 2.08539 2.07253 2.12536 2.08529 2.07254 2.12673 2.09206 2.06439 2.12681 2.09199 2.06439 2.11427 2.06190 2.10702 2.11428 2.06185 2.10706 2.09688 2.06088 2.12543 2.09688 2.06088 2.12542 2.09625 2.09415 2.09279 2.09625 2.09415 2.09279 3.19125 3.19102 3.14222 3.14199 3.14159 0.00006 0.00015 -3.14138 -3.14154 -0.00001 0.00000 3.14153 -0.00002 3.14153 -3.14157 -0.00002 -3.14145 -0.00003 0.00010 3.14153 -3.14152 0.00000 0.00011 -3.14155 3.14147 0.00007 -0.00008 -3.14149 3.14153 0.00001 -0.00010 3.14156 0.00002 -3.14159 -3.14158 0.00000 3.14145 0.00003 -0.00014 -3.14156 -0.00002 -3.14159 3.14157 0.00000 -3.14147 -0.00006 0.00013 3.14154 0.00001 3.14159 -3.14159 -0.00002 3.14156 -0.00012 0.00003 3.14154 -3.14150 0.00010 0.00003 -3.14156 -0.00004 3.14154 -3.14156 0.00003 0.00001 -3.14158 3.14159 -0.00001 -0.00002 3.14159 -3.14159 0.00001 0.00001 3.14159 -3.14158 0.00000 -0.00082 -0.00083 -0.00095 0.00005 -0.00054 -0.00093 0.00005 -0.00056 -0.00137 -0.00137 0.00049 0.00074 -0.00037 0.00068 -0.00046 0.00006 0.00001 -0.00018 0.00001 -0.00018 -0.00071 -0.00072 -0.00003 0.00019 0.00018 0.00024 0.00000 0.00024 0.00000 0.00007 0.00006 0.00006 -0.00002 -0.00013 0.00015 -0.00001 -0.00012 0.00013 -0.00015 -0.00035 0.00050 -0.00009 -0.00029 0.00038 0.00012 0.00006 -0.00019 0.00011 0.00007 -0.00018 0.00062 -0.00062 0.00000 0.00055 -0.00055 0.00000 0.00008 -0.00054 0.00046 0.00001 -0.00047 0.00046 -0.00014 0.00029 -0.00015 -0.00015 0.00030 -0.00016 -0.00004 0.00022 -0.00018 -0.00004 0.00022 -0.00018 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00012 0.00014 -0.00005 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 -0.00014 -0.00025 0.00004 -0.00009 -0.00025 0.00004 -0.00009 0.00012 0.00012 0.00016 0.00028 0.00019 0.00027 0.00018 -0.00008 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00003 0.00011 -0.00009 -0.00009 0.00009 0.00003 0.00009 0.00003 0.00000 0.00003 0.00003 -0.00005 0.00008 -0.00004 -0.00005 0.00009 -0.00004 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00011 0.00001 -0.00011 0.00010 0.00001 -0.00011 0.00026 -0.00016 -0.00011 0.00026 -0.00015 -0.00011 0.00024 -0.00023 -0.00001 0.00023 -0.00022 -0.00001 0.00003 0.00009 -0.00012 0.00002 0.00009 -0.00012 0.00003 -0.00008 0.00004 0.00003 -0.00008 0.00005 -0.00004 -0.00001 0.00004 -0.00004 -0.00001 0.00004 0.00360 0.00385 -0.00018 -0.00011 0.00001 -0.00001 -0.00007 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00011 0.00003 -0.00010 0.00003 -0.00002 -0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00004 -0.00004 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00010 -0.00003 0.00009 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00003 -0.00004 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 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 -0.00185 -0.00185 -0.00104 -0.00001 -0.00175 -0.00099 -0.00002 -0.00178 -0.00129 -0.00129 0.00037 0.00181 -0.00167 0.00167 -0.00182 0.00010 0.00078 -0.00051 0.00076 -0.00051 -0.00181 -0.00184 0.00023 0.00063 0.00062 0.00051 -0.00008 0.00051 -0.00008 0.00002 0.00008 0.00008 -0.00002 0.00036 -0.00034 0.00002 0.00038 -0.00040 -0.00001 -0.00098 0.00100 0.00016 -0.00081 0.00065 0.00036 0.00021 -0.00057 0.00031 0.00022 -0.00053 0.00130 -0.00090 -0.00040 0.00109 -0.00067 -0.00042 -0.00065 -0.00110 0.00175 -0.00085 -0.00089 0.00174 -0.00083 0.00142 -0.00060 -0.00087 0.00149 -0.00062 -0.00023 0.00182 -0.00160 -0.00023 0.00183 -0.00159 0.00002 0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00283 -0.00245 -0.00226 -0.00151 0.00006 -0.00008 -0.00040 -0.00053 -0.00007 0.00003 0.00017 0.00027 0.00005 0.00010 -0.00003 0.00003 -0.00040 0.00006 -0.00033 0.00013 -0.00016 -0.00002 -0.00023 -0.00010 0.00038 -0.00014 0.00033 -0.00020 0.00010 0.00000 0.00016 0.00006 -0.00003 -0.00004 0.00001 0.00000 0.00038 -0.00007 0.00034 -0.00011 0.00000 -0.00001 0.00005 0.00003 -0.00038 0.00013 -0.00036 0.00015 0.00000 0.00001 -0.00002 0.00000 0.00011 0.00014 -0.00002 0.00001 -0.00014 -0.00013 -0.00005 -0.00003 0.00006 0.00004 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00200 -0.00200 -0.00129 0.00003 -0.00183 -0.00125 0.00002 -0.00186 -0.00117 -0.00117 0.00052 0.00209 -0.00149 0.00195 -0.00164 0.00002 0.00079 -0.00053 0.00078 -0.00053 -0.00178 -0.00181 0.00034 0.00054 0.00053 0.00060 -0.00005 0.00060 -0.00005 0.00001 0.00011 0.00011 -0.00006 0.00044 -0.00038 -0.00003 0.00046 -0.00044 -0.00001 -0.00100 0.00102 0.00017 -0.00083 0.00066 0.00046 0.00022 -0.00068 0.00042 0.00023 -0.00064 0.00156 -0.00106 -0.00051 0.00135 -0.00082 -0.00053 -0.00041 -0.00133 0.00174 -0.00062 -0.00111 0.00174 -0.00080 0.00152 -0.00071 -0.00085 0.00158 -0.00074 -0.00020 0.00175 -0.00155 -0.00020 0.00175 -0.00155 -0.00002 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00077 0.00140 -0.00244 -0.00162 0.00006 -0.00008 -0.00047 -0.00062 -0.00008 0.00002 0.00018 0.00029 0.00005 0.00011 -0.00002 0.00004 -0.00051 0.00008 -0.00043 0.00016 -0.00018 -0.00003 -0.00026 -0.00011 0.00042 -0.00018 0.00036 -0.00024 0.00011 0.00001 0.00017 0.00007 -0.00002 -0.00004 0.00002 0.00000 0.00048 -0.00010 0.00044 -0.00014 0.00000 -0.00001 0.00004 0.00003 -0.00042 0.00016 -0.00040 0.00018 0.00000 0.00001 -0.00002 -0.00001 0.00013 0.00015 -0.00002 0.00001 -0.00016 -0.00014 -0.00005 -0.00003 0.00006 0.00004 0.00003 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 2.44440 2.44440 2.58523 1.92778 1.95844 2.58525 1.92778 1.95843 2.26232 2.26233 2.71995 2.79240 2.72735 2.79231 2.72727 2.69000 2.80115 2.68068 2.80115 2.68067 2.73129 2.73128 2.66975 2.70760 2.70760 2.65918 2.06725 2.65918 2.06725 2.68390 2.06934 2.06934 2.10919 2.02417 2.14983 2.10921 2.02417 2.14980 2.10335 2.10356 2.07628 2.10346 2.10366 2.07607 2.10778 2.09027 2.08514 2.10775 2.09028 2.08515 2.12683 2.08434 2.07202 2.12671 2.08447 2.07201 2.12632 2.09073 2.06613 2.12618 2.09087 2.06613 2.11347 2.06342 2.10630 2.11343 2.06343 2.10632 2.09668 2.06263 2.12388 2.09668 2.06263 2.12388 2.09623 2.09416 2.09279 2.09623 2.09416 2.09279 3.19203 3.19242 3.13978 3.14038 -3.14153 -0.00002 -0.00032 3.14119 3.14157 0.00001 0.00018 -3.14137 0.00003 -3.14154 3.14159 0.00002 3.14123 0.00006 -0.00033 -3.14150 3.14148 -0.00003 -0.00014 3.14153 -3.14129 -0.00011 0.00028 3.14146 -3.14154 0.00001 0.00007 -3.14156 -0.00001 3.14156 -3.14156 0.00000 -3.14125 -0.00007 0.00030 3.14148 -0.00001 3.14158 -3.14157 0.00003 3.14129 0.00010 -0.00027 -3.14147 0.00001 -3.14159 3.14157 -0.00002 -3.14150 0.00004 0.00001 3.14155 3.14153 -0.00004 -0.00003 3.14159 0.00002 3.14158 -3.14152 0.00005 0.00001 -3.14159 -3.14158 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001370 0.000299 0.005462 0.001386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.447735e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 9 9 9 10 10 13 14 15 15 16 17 17 18 18 19 19 20 11 12 13 27 28 14 29 30 21 22 8 11 13 12 14 10 11 17 12 18 15 16 16 21 22 19 23 20 24 20 25 26 1.2946 1.2946 1.3687 1.0201 1.0373 1.3687 1.0201 1.0373 1.1978 1.1978 1.4391 1.4766 1.444 1.4766 1.4441 1.4235 1.4819 1.4188 1.4819 1.4188 1.4463 1.4463 1.4126 1.4325 1.4325 1.4069 1.094 1.4069 1.094 1.4203 1.095 1.095 -DE/DX = -0.0008|-DE/DX = -0.0008|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0009|-DE/DX = 0.0|-DE/DX = -0.0006|-DE/DX = -0.0014|-DE/DX = -0.0014|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 13 13 27 14 14 29 8 8 11 7 7 12 10 10 11 9 9 12 1 1 7 2 2 8 3 3 7 4 4 8 13 13 16 14 14 15 9 9 19 10 10 20 17 17 20 18 18 19 3 3 3 4 4 4 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 19 19 19 20 20 20 27 28 28 29 30 30 11 13 13 12 14 14 11 17 17 12 18 18 7 9 9 8 10 10 7 15 15 8 16 16 16 21 21 15 22 22 19 23 23 20 24 24 20 25 25 19 26 26 120.8512 115.9511 123.1977 120.8506 115.9501 123.1993 120.5138 120.5825 118.9037 120.5098 120.5782 118.912 120.7403 119.7513 119.5084 120.7414 119.7512 119.5074 121.7686 119.4843 118.7471 121.7742 119.4782 118.7476 121.8529 119.8664 118.2808 121.857 119.8621 118.2809 121.1386 118.1382 120.7232 121.1391 118.1353 120.7256 120.1425 118.0796 121.7779 120.1425 118.0796 121.7779 120.1062 119.9859 119.9079 120.1063 119.9859 119.9078 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A49 A50 A51 5 6 5 21 22 21 15 16 15 6 5 6 -1 -1 -2 182.8453 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 182.8318 180.036 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 D69 D70 D71 27 27 28 28 29 29 30 30 11 11 13 13 8 8 13 13 8 8 11 11 7 7 14 14 7 7 12 12 11 11 17 17 10 10 17 17 10 10 11 11 9 9 18 18 9 9 12 12 3 3 7 7 4 4 8 8 13 13 21 21 9 9 23 23 10 10 24 24 17 17 25 3 3 3 3 4 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 13 13 13 13 14 14 14 14 8 8 8 8 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 17 17 17 17 12 12 12 12 18 18 18 18 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 7 15 7 15 8 16 8 16 12 14 12 14 1 9 1 9 3 15 3 15 2 10 2 10 4 16 4 16 12 18 12 18 1 7 1 7 19 23 19 23 2 8 2 8 20 24 20 24 16 21 16 21 15 22 15 22 14 22 14 22 20 25 20 25 19 26 19 26 18 26 18 -180.0003 0.0035 0.0083 180.0122 180.0031 -0.0007 0.0 -180.0038 -0.0012 -180.0036 180.0012 -0.0012 180.0084 -0.0015 0.006 -180.0039 180.0041 0.0003 0.0064 180.0027 -180.007 0.0038 -0.0046 180.0061 -180.0035 0.0003 -0.0058 -180.002 0.0009 180.0004 -179.9992 0.0003 -180.008 0.0017 -0.0079 180.0017 -0.001 180.0001 -180.0011 0.0 180.0069 -0.0036 0.0074 -180.0031 0.0007 -180.0004 180.0002 -0.0009 -180.0021 -0.0067 0.0016 179.997 180.0053 0.0056 0.0016 180.0019 -0.0025 179.9971 -179.9979 0.0018 0.0007 -179.9995 -180.0004 -0.0006 -0.001 179.9996 180.0001 0.0007 0.0003 179.9997 -179.9995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.342400 0.000000 2.581630 6.060370 0.000000 6.060823 2.581858 5.627700 0.000000 6.017057 7.585969 3.498079 5.892291 0.000000 7.585957 6.018395 5.891514 3.499471 3.993300 0.000000 2.372870 3.617988 2.462099 3.731272 4.838779 5.384634 0.000000 3.618231 2.372676 3.731050 2.462322 5.384483 4.839409 1.396500 0.000000 2.323944 3.586167 4.354110 5.178838 7.323346 7.695343 2.546100 2.903983 0.000000 3.586142 2.324029 5.178431 4.354576 7.694827 7.324314 2.903878 2.546200 1.396300 0.000000 1.224634 4.118849 2.877509 4.957262 5.959425 6.861663 1.477066 2.494941 1.477274 2.494887 0.000000 4.118845 1.224627 4.956934 2.878099 6.861624 5.960699 2.494836 1.477173 2.494769 1.477153 2.894800 0.000000 2.834630 4.791008 1.418146 4.210552 3.499512 4.837341 1.400060 2.420780 3.823944 4.303741 2.487027 3.777596 0.000000 4.791221 2.834227 4.210555 1.418159 4.838033 3.500582 2.420802 1.399900 4.303684 3.823857 3.777578 2.487017 2.792900 0.000000 4.228204 5.031834 2.414634 3.697472 2.590788 3.503397 2.420601 2.793702 4.966700 5.158850 3.769077 4.270836 1.395195 2.416328 0.000000 5.032080 4.227789 3.697631 2.414314 3.504359 2.590909 2.793729 2.420400 5.158777 4.966600 4.270755 3.769036 2.416252 1.395181 1.393500 0.000000 2.754184 4.744200 5.215387 6.551593 8.442099 9.079452 3.823937 4.303907 1.400123 2.420766 2.487219 3.777635 4.973200 5.703706 6.219739 6.525027 0.000000 4.744131 2.754277 6.551143 5.215769 9.078936 8.443217 4.303751 3.823944 2.420780 1.400073 3.777747 2.487023 5.703712 4.973000 6.525023 6.219538 2.793000 0.000000 4.148424 4.965373 6.576168 7.148002 9.715125 9.998275 4.966601 5.158874 2.420501 2.793629 3.769174 4.270741 6.219638 6.524901 7.387200 7.517380 1.395145 2.416302 0.000000 4.965316 4.148567 7.147609 6.576615 9.997581 9.716180 5.158808 4.966701 2.793702 2.420501 4.270936 3.769038 6.525023 6.219529 7.517490 7.387100 2.416315 1.395195 1.393500 0.000000 5.137806 6.446439 2.780333 4.868328 1.152212 3.557412 3.734875 4.232274 6.252452 6.561716 4.937684 5.709412 2.451204 3.733074 1.438577 2.454566 7.424333 7.940183 8.661428 8.886819 0.000000 6.446558 5.138462 4.867929 2.781081 3.557924 1.152229 4.232406 3.735250 6.562030 6.253025 5.709435 4.938485 3.732602 2.451996 2.453856 1.438680 7.940521 7.424933 8.887208 8.662026 2.837100 0.000000 2.478671 5.715902 5.060025 7.317963 8.464635 9.565175 4.188821 4.947838 2.175107 3.415285 2.721366 4.666770 5.119835 6.330840 6.462028 6.976809 1.086614 3.879315 2.138871 3.390302 7.529867 8.413882 0.000000 5.715851 2.478786 7.317525 5.060370 9.564895 8.465996 4.947670 4.188789 3.415301 2.175082 4.666871 2.721197 6.330806 5.119589 6.976755 6.461779 3.879318 1.086617 3.390292 2.138899 8.413662 7.530574 4.965400 0.000000 4.807908 6.029566 7.338281 8.234215 10.596054 11.054023 5.932529 6.217427 3.404954 3.879883 4.639575 5.356990 7.123131 7.593289 8.346070 8.550332 2.153959 3.400107 1.086254 2.152439 9.574183 9.935048 2.456280 4.282257 0.000000 6.029382 4.807932 8.233685 7.338571 11.053234 10.597087 6.217209 5.932465 3.879819 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0.73948 0.11659 -0.01468 0.23265 1.17439 0.81407 0.75795 0.52606 0.95016 0.93224 0.73948 0.11668 -0.01468 0.23266 1.17447 0.81349 0.77648 0.30650 0.92549 0.84964 0.81263 0.19387 0.26572 0.20276 1.17447 0.81349 0.77647 0.30662 0.92561 0.84949 0.81262 0.19368 0.26584 0.20277 0.51414 0.19244 0.51414 0.19244 0.51915 0.23410 0.51920 0.23397 0.49570 0.16662 0.47494 0.14116 0.49574 0.16660 0.47491 0.14121 -6.0333 -0.0019 0.0038 6.0333 -139.4555 -121.2457 -126.3860 -0.0075 0.0306 0.0075 -10.4265 7.7833 2.6431 -0.0075 0.0306 0.0075 -331.8682 -0.0394 0.0098 -4.5116 -0.0226 0.0246 12.7891 -0.0011 0.0476 0.0270 -6986.1382 -2032.7357 -129.0708 -0.0184 0.7024 -0.1649 0.0834 -0.0833 -0.0029 -1556.6635 -1151.8589 -409.5521 0.0676 0.2177 0.0041 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526961 0.000000 2.574620 6.150666 0.000000 6.150657 2.575197 5.645142 0.000000 6.047401 7.732657 3.512033 6.004023 0.000000 7.732389 6.047964 6.004034 3.512055 4.200763 0.000000 2.422605 3.717922 2.458619 3.764137 4.908813 5.490170 0.000000 3.717896 2.422692 3.764124 2.458693 5.490194 4.908916 1.439059 0.000000 2.400075 3.691551 4.363757 5.203909 7.388000 7.782317 2.545778 2.920560 0.000000 3.691588 2.400005 5.203674 4.364067 7.782227 7.388208 2.920510 2.545807 1.423476 0.000000 1.294578 4.232790 2.882989 4.990078 6.015827 6.966716 1.476573 2.531590 1.481889 2.525617 0.000000 4.232792 1.294579 4.989978 2.883302 6.966762 6.016097 2.531560 1.476596 2.525633 1.481892 2.938429 0.000000 2.860793 4.925448 1.368729 4.276859 3.527095 4.965670 1.444036 2.504130 3.860983 4.364320 2.515290 3.856564 0.000000 4.925353 2.861126 4.276875 1.368714 4.965708 3.527172 2.504113 1.444078 4.364415 3.861116 3.856580 2.515453 2.908376 0.000000 4.304848 5.132416 2.436536 3.729705 2.629499 3.584425 2.481125 2.861646 5.026859 5.223065 3.829915 4.338184 1.446280 2.490003 0.000000 5.132179 4.305182 3.729742 2.436480 3.584467 2.629514 2.861602 2.481171 5.223077 5.026933 4.338116 3.830047 2.489988 1.446290 1.412589 0.000000 2.819973 4.858170 5.243301 6.593992 8.515665 9.187741 3.841219 4.339371 1.418834 2.458423 2.506056 3.821109 5.020880 5.783249 6.298748 6.608689 0.000000 4.858238 2.819832 6.593740 5.243669 9.187667 8.515942 4.339321 3.841240 2.458423 1.418835 3.821097 2.506046 5.783155 5.021030 6.608689 6.298847 2.831627 0.000000 4.226487 5.070671 6.614527 7.195419 9.804264 10.104135 4.994660 5.195269 2.448886 2.831737 3.799162 4.313575 6.282028 6.602739 7.475742 7.608795 1.406861 2.449668 0.000000 5.070781 4.226345 7.195109 6.614881 10.103986 9.804500 5.195226 4.994688 2.831736 2.448885 4.313571 3.799155 6.602620 6.282167 7.608761 7.475815 2.449669 1.406859 1.420251 0.000000 5.185166 6.541176 2.804489 4.909356 1.197788 3.676549 3.781457 4.294059 6.300310 6.617308 4.984696 5.770635 2.469406 3.803078 1.432515 2.472881 7.490121 8.015457 8.737556 8.968302 0.000000 6.540935 5.185536 4.909446 2.804344 3.676712 1.197790 4.294020 3.781485 6.617331 6.300401 5.770572 4.984835 3.803089 2.469382 2.472915 1.432521 8.015469 7.490246 8.968354 8.737655 2.876361 0.000000 2.458370 5.812112 5.028906 7.322864 8.466035 9.631139 4.151319 4.945285 2.161261 3.437288 2.683357 4.684796 5.099170 6.371726 6.482515 7.008058 1.093967 3.925259 2.190216 3.453225 7.534679 8.438471 0.000000 5.812164 2.458201 7.322654 5.029307 9.631138 8.466389 4.945232 4.151326 3.437289 2.161262 4.684782 2.683338 6.371655 5.099334 7.008094 6.482649 3.925260 1.093968 3.453225 2.190214 8.438500 7.534846 5.018631 0.000000 4.881891 6.141347 7.385340 8.290371 10.687741 11.170737 5.967990 6.263587 3.441379 3.926720 4.676583 5.408539 7.189702 7.681155 8.442822 8.650484 2.172118 3.439720 1.094989 2.183333 9.658045 10.025237 2.530303 4.360066 0.000000 6.141463 4.881732 8.290062 7.385717 11.170604 10.688018 6.263542 5.968015 3.926719 3.441378 5.408535 4.676573 7.681040 7.189849 8.650461 8.442910 3.439721 2.172117 2.183332 1.094989 10.025194 9.658164 4.360066 2.530301 2.512188 0.000000 3.506542 7.004638 1.020123 6.212357 2.829107 5.995695 3.385742 4.586550 5.383827 6.201224 3.902825 5.897451 2.084734 4.867590 2.639345 4.045126 6.237939 7.599284 7.618521 8.215229 2.443869 5.010675 5.962513 8.302875 8.364649 9.310184 0.000000 1.735563 6.281628 1.037333 6.188825 4.520679 6.938128 2.601393 4.031967 3.882716 4.945926 2.444529 5.035123 2.047467 4.834318 3.353946 4.534741 4.537023 6.265536 5.938740 6.680873 3.841182 5.807066 4.171742 7.106150 6.617453 7.768950 1.809838 0.000000 7.004552 3.507170 6.212316 1.020127 5.995632 2.829080 4.586525 3.385804 6.201437 5.384142 5.897503 3.903144 4.867523 2.084718 4.045032 2.639245 7.599516 6.238343 8.215542 7.618906 5.010504 2.443645 8.303049 5.962983 9.310497 8.365076 6.652175 6.865963 0.000000 6.281752 1.736198 6.188853 1.037343 6.938136 4.520705 4.032031 2.601473 4.946262 3.883119 5.035315 2.444887 4.834341 2.047452 4.534735 3.353912 6.265903 4.537488 6.681298 5.939200 5.807012 3.841048 7.106482 4.172227 7.769379 6.617929 6.866026 6.594283 1.809863 0.000000 0.5615172 0.2037112 0.1494813 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= 227 227 227 227 227 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 11026 NPrTT= 58456 LenC2= 9625 LenP2D= 31785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.12D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -982.400502693020 -982.400180322612 0.000322370409 -982.211647355183 0.188532967429 -982.406130193106 -0.194482837923 -982.650257235952 -0.244127042846 -982.673632872621 -0.023375636669 -982.691892216917 -0.018259344296 -982.694921528578 -0.003029311661 -982.695079326812 -0.000157798234 -982.695100941823 -0.000021615011 -982.695101836061 -0.000000894238 -982.695102566515 -0.000000730453 -982.695069240122 0.000033326393 -982.695069699755 -0.000000459633 -982.695069027874 0.000000671881 -982.695069784113 -0.000000756238 -982.695069815715 -0.000000031602 -982.695069816185 -0.000000000470 -982.695069816396 -0.000000000211 -982.695069816394 0.000000000002 -982.695069816391 0.000000000004 -982.695069816 21 9.794686228841e+02 -5.524601067673e+03 1.945279398262e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.37369529e+00 -7.38678542e-04 1.48213456e-03 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.000397727 0.082822641 0.000043509 0.000351366 -0.082835332 0.000042586 0.006577908 -0.029747076 0.000018011 0.006308939 0.029751526 -0.000008811 0.084846154 0.050739569 -0.000074864 0.084863791 -0.050623309 -0.000021773 -0.019060264 0.009942597 0.000011528 -0.019296965 -0.009883468 0.000002707 0.005333841 0.005764717 0.000046671 0.005335181 -0.005743608 0.000003446 -0.002089534 -0.062393165 -0.000081747 -0.001922524 0.062342126 -0.000046903 -0.002319820 0.072904355 0.000029693 -0.002056142 -0.072947751 0.000058702 0.029769631 0.001957156 -0.000103774 0.029983164 -0.001800414 0.000011467 -0.007834605 0.010124160 -0.000019486 -0.007921493 -0.010118759 -0.000023622 -0.006251633 0.010911090 -0.000002508 -0.006119163 -0.010890997 0.000014536 -0.085658576 -0.051681491 0.000121825 -0.085805863 0.051466981 0.000011956 0.005836413 0.004811779 0.000003059 0.005837520 -0.004811277 0.000008635 -0.005045512 0.003409291 -0.000003678 -0.005129336 -0.003448747 -0.000006025 0.009849777 -0.001008820 -0.000011080 -0.014392496 -0.000834168 -0.000008672 0.009917586 0.000970338 -0.000012232 -0.014305070 0.000850057 -0.000003155 0.085805863 0.029412241 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -982.726580019018 -982.729303501783 -0.002723482765 -982.728474050567 0.000829451216 -982.729386761056 -0.000912710490 -982.729389398771 -0.000002637715 -982.729361643118 0.000027755653 -982.729412021595 -0.000050378477 -982.729416207120 -0.000004185525 -982.729424574553 -0.000008367433 -982.729425105291 -0.000000530738 -982.729424990360 0.000000114931 -982.729425111374 -0.000000121014 -982.729425116371 -0.000000004997 -982.729425119758 -0.000000003387 -982.729425119907 -0.000000000149 -982.729425119936 -0.000000000029 -982.729425119934 0.000000000002 -982.729425120 17 9.779448778714e+02 -5.479993458837e+03 1.923858340742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906999. IVT= 188530 IEndB= 188530 NGot= 939524096 MDV= 548273006 LenX= 548273006 LenY= 548216869 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.77651 1.03861 0.95804 1.14420 0.25690 0.16669 0.49273 1.16048 0.82955 0.95634 0.78567 0.98585 0.88000 0.82185 0.15659 0.18882 0.22197 1.16048 0.82955 0.95634 0.78567 0.98588 0.87996 0.82185 0.15658 0.18882 0.22197 1.17424 0.81377 0.74007 0.51014 0.89702 0.90824 0.82472 -0.04563 -0.24340 0.24805 1.17424 0.81377 0.74007 0.51016 0.89700 0.90823 0.82472 -0.04564 -0.24362 0.24804 1.17433 0.81371 0.75154 0.48642 0.91704 0.91900 0.77917 -0.05386 -0.30402 0.22666 1.17433 0.81371 0.75154 0.48642 0.91704 0.91900 0.77917 -0.05384 -0.30396 0.22666 1.17452 0.81363 0.77918 0.38914 0.93947 0.85103 0.70974 0.24834 0.07125 0.18625 1.17452 0.81363 0.77918 0.38916 0.93946 0.85104 0.70973 0.24841 0.07127 0.18626 1.17438 0.81379 0.76089 0.39227 0.93067 0.85986 0.77644 0.11591 0.00014 0.17851 1.17438 0.81379 0.76089 0.39229 0.93067 0.85985 0.77643 0.11592 0.00015 0.17851 1.17423 0.81385 0.74850 0.44561 0.87933 0.91523 0.84802 -0.06628 -0.23165 0.22249 1.17423 0.81385 0.74850 0.44563 0.87932 0.91523 0.84803 -0.06629 -0.23157 0.22250 1.17439 0.81396 0.75588 0.56361 0.91226 0.96947 0.72794 0.04037 0.20643 0.21408 1.17439 0.81396 0.75588 0.56361 0.91226 0.96947 0.72794 0.04037 0.20643 0.21407 1.17443 0.81411 0.75747 0.54210 0.94374 0.92049 0.73505 0.11484 -0.01316 0.23651 1.17443 0.81411 0.75747 0.54210 0.94374 0.92048 0.73505 0.11485 -0.01318 0.23651 1.17453 0.81356 0.77994 0.34454 0.90701 0.84024 0.79897 0.17819 0.25388 0.21053 1.17453 0.81356 0.77994 0.34457 0.90702 0.84022 0.79897 0.17817 0.25392 0.21053 0.50971 0.19556 0.50971 0.19556 0.51469 0.24298 0.51469 0.24298 0.48844 0.16820 0.45587 0.14707 0.48843 0.16817 0.45587 0.14709 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H -0.287600 -0.287531 -0.645500 -0.645492 0.012870 0.012889 0.172778 0.173044 0.290013 0.289934 -0.162546 -0.162652 -0.002856 -0.002879 0.250677 0.250584 -0.378381 -0.378366 -0.225557 -0.225554 -0.301391 -0.301442 0.294729 0.294733 0.242327 0.242327 0.343362 0.397057 0.343392 0.397031 0.00000 -2.17825746e+00 -1.71594886e-04 3.62412196e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5366 -0.0004 0.0009 5.5366 -139.0083 -123.5558 -127.6587 -0.0041 0.0029 0.0045 -8.9340 6.5185 2.4156 -0.0041 0.0029 0.0045 -338.4501 -0.0044 -0.0009 -3.3171 -0.0029 -0.0251 12.4422 0.0008 0.0149 0.0163 -7079.3634 -2176.8816 -131.7688 -0.0067 -0.2102 -0.0426 0.0385 -0.3240 -0.0028 -1616.5952 -1181.3657 -426.6835 0.0875 -0.0843 0.0076 0 -982.7294251 8.196E-9 4.771E-4 -6.6422366,4.8463084,1.7959282,-0.0030495,0.0021262,0.003328 C01 [X(C16H8N4O2)] -2.1782575 -0.0001716 0.0003624 @ -0.000489205 -0.000834831 0.000014820 -0.000429894 0.000835583 0.000011689 -0.000248563 -0.000533848 0.000006707 -0.000310477 0.000515959 0.000000516 -0.001167445 -0.000709439 0.000025183 -0.001176627 0.000705216 -0.000016288 0.000734689 0.000699678 0.000002251 0.000752532 -0.000710036 0.000003709 -0.000310944 0.000075531 0.000003938 -0.000309475 -0.000063934 0.000007169 -0.000086472 0.001108512 -0.000018129 -0.000084606 -0.001125988 -0.000021233 -0.000011174 -0.000428544 0.000010015 -0.000031854 0.000461480 0.000007331 -0.000608471 0.000863223 0.000011642 -0.000626765 -0.000876669 -0.000015514 0.000688836 0.000121247 -0.000001374 0.000689656 -0.000121408 -0.000001497 -0.000187239 0.000002508 0.000000440 -0.000189083 -0.000000565 0.000000837 0.001435146 0.000627948 -0.000045305 0.001448592 -0.000607829 0.000032669 -0.000195745 0.000007321 0.000000010 -0.000195347 -0.000005968 0.000000320 -0.000056541 0.000013506 -0.000000060 -0.000056298 -0.000013528 -0.000000203 0.000087523 -0.000050513 0.000000034 0.000419357 -0.000371710 -0.000013494 0.000077395 0.000044816 -0.000000599 0.000438499 0.000372283 -0.000005582 280.1967999999998 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000066477 EM64L-G09RevD.01 30-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C16H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 280.1967999999998 0 1 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10447.inp" -scrdir="/scratch/" chk=000066477-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 000066477 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 16 16 14 14 14 14 12 12 12 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 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 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| 0.001450 0.000477 0.005054 0.001777 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.505941e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1595.4608061515 236 560 236 74 74 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.526961 0.000000 2.574620 6.150665 0.000000 6.150657 2.575197 5.645142 0.000000 6.047401 7.732657 3.512032 6.004023 0.000000 7.732389 6.047964 6.004034 3.512055 4.200763 0.000000 2.422605 3.717921 2.458620 3.764137 4.908813 5.490169 0.000000 3.717896 2.422692 3.764124 2.458693 5.490194 4.908917 1.439058 0.000000 2.400076 3.691551 4.363757 5.203909 7.388000 7.782317 2.545778 2.920559 0.000000 3.691588 2.400005 5.203675 4.364068 7.782228 7.388208 2.920510 2.545807 1.423475 0.000000 1.294578 4.232790 2.882989 4.990078 6.015827 6.966716 1.476573 2.531590 1.481889 2.525617 0.000000 4.232791 1.294579 4.989978 2.883302 6.966761 6.016097 2.531560 1.476595 2.525633 1.481892 2.938429 0.000000 2.860793 4.925448 1.368729 4.276859 3.527095 4.965670 1.444036 2.504130 3.860982 4.364320 2.515290 3.856564 0.000000 4.925353 2.861126 4.276875 1.368715 4.965708 3.527171 2.504113 1.444079 4.364415 3.861117 3.856581 2.515453 2.908376 0.000000 4.304848 5.132416 2.436536 3.729705 2.629498 3.584425 2.481125 2.861647 5.026859 5.223065 3.829915 4.338184 1.446280 2.490003 0.000000 5.132179 4.305182 3.729742 2.436481 3.584467 2.629514 2.861602 2.481172 5.223077 5.026934 4.338116 3.830047 2.489989 1.446290 1.412589 0.000000 2.819973 4.858170 5.243301 6.593992 8.515665 9.187741 3.841219 4.339370 1.418835 2.458423 2.506056 3.821109 5.020880 5.783250 6.298748 6.608690 0.000000 4.858239 2.819832 6.593741 5.243668 9.187667 8.515941 4.339320 3.841239 2.458423 1.418834 3.821097 2.506046 5.783155 5.021030 6.608689 6.298847 2.831628 0.000000 4.226487 5.070671 6.614527 7.195419 9.804264 10.104136 4.994661 5.195269 2.448887 2.831737 3.799163 4.313576 6.282028 6.602740 7.475743 7.608795 1.406861 2.449669 0.000000 5.070781 4.226345 7.195110 6.614881 10.103986 9.804501 5.195226 4.994688 2.831736 2.448885 4.313571 3.799155 6.602620 6.282168 7.608762 7.475816 2.449669 1.406859 1.420251 0.000000 5.185165 6.541175 2.804489 4.909356 1.197789 3.676549 3.781456 4.294059 6.300310 6.617307 4.984696 5.770634 2.469406 3.803077 1.432514 2.472880 7.490121 8.015456 8.737556 8.968301 0.000000 6.540934 5.185535 4.909446 2.804344 3.676712 1.197791 4.294020 3.781485 6.617330 6.300401 5.770572 4.984834 3.803089 2.469381 2.472915 1.432520 8.015468 7.490246 8.968354 8.737655 2.876361 0.000000 2.458370 5.812112 5.028906 7.322864 8.466035 9.631139 4.151319 4.945285 2.161262 3.437288 2.683357 4.684797 5.099170 6.371727 6.482515 7.008058 1.093968 3.925260 2.190217 3.453225 7.534678 8.438471 0.000000 5.812164 2.458200 7.322654 5.029307 9.631138 8.466389 4.945231 4.151325 3.437288 2.161262 4.684782 2.683338 6.371655 5.099335 7.008094 6.482649 3.925260 1.093968 3.453225 2.190215 8.438499 7.534845 5.018632 0.000000 4.881891 6.141347 7.385340 8.290371 10.687741 11.170737 5.967990 6.263586 3.441378 3.926719 4.676583 5.408538 7.189701 7.681155 8.442822 8.650484 2.172118 3.439721 1.094988 2.183333 9.658044 10.025236 2.530303 4.360066 0.000000 6.141463 4.881733 8.290063 7.385718 11.170604 10.688019 6.263543 5.968015 3.926719 3.441378 5.408535 4.676573 7.681040 7.189850 8.650462 8.442911 3.439721 2.172118 2.183331 1.094989 10.025194 9.658164 4.360067 2.530302 2.512188 0.000000 3.506542 7.004638 1.020123 6.212357 2.829107 5.995695 3.385742 4.586550 5.383826 6.201224 3.902824 5.897450 2.084734 4.867590 2.639345 4.045126 6.237939 7.599284 7.618521 8.215228 2.443869 5.010675 5.962513 8.302875 8.364648 9.310184 0.000000 1.735563 6.281628 1.037334 6.188826 4.520679 6.938128 2.601394 4.031967 3.882716 4.945926 2.444529 5.035123 2.047467 4.834318 3.353947 4.534741 4.537023 6.265536 5.938741 6.680873 3.841182 5.807066 4.171742 7.106151 6.617453 7.768950 1.809837 0.000000 7.004552 3.507170 6.212316 1.020127 5.995633 2.829081 4.586525 3.385805 6.201437 5.384143 5.897503 3.903144 4.867524 2.084718 4.045032 2.639245 7.599516 6.238343 8.215543 7.618907 5.010504 2.443645 8.303049 5.962983 9.310497 8.365077 6.652175 6.865963 0.000000 6.281752 1.736198 6.188854 1.037343 6.938136 4.520706 4.032030 2.601473 4.946262 3.883119 5.035315 2.444887 4.834342 2.047452 4.534736 3.353912 6.265903 4.537487 6.681298 5.939200 5.807012 3.841048 7.106482 4.172226 7.769378 6.617929 6.866026 6.594283 1.809864 0.000000 C16H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 280.1967999999998 AuxInfo=1/0/N:19,20,17,18,21,22,9,10,15,16,7,8,13,14,11,12,5,6,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:1.3,2.3,3.3,4.3,5.2,6.2,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.1,18.1,21.1,22.1/rA:30O1O1NNN1N1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C2HHHHHHHH/rB:;;;;;;s7;;s9;s1s7s9;s2s8s10;s3s7;s4s8;s13;s14s15;s9;s10;s17;s18s19;s5s15;s6s16;s17;s18;s19;s20;s3;s3;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5615172 0.2037112 0.1494813 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= 11026 NPrTT= 58456 LenC2= 9625 LenP2D= 31785. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 8.12D-05 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 226 226 226 226 226 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -982.441595079735 -982.412997535285 0.028597544449 -982.347509309740 0.065488225545 -982.317844974955 0.029664334786 -982.317850255892 -0.000005280938 -981.647798780838 0.670051475054 -982.003355086896 -0.355556306058 -982.645337358479 -0.641982271582 -982.658966113464 -0.013628754985 -982.710920965149 -0.051954851685 -982.725116817182 -0.014195852033 -982.729062636156 -0.003945818974 -982.729390813909 -0.000328177753 -982.729423789055 -0.000032975146 -982.729424951919 -0.000001162864 -982.729425075747 -0.000000123828 -982.729425112437 -0.000000036691 -982.729425112968 -0.000000000530 -982.729425113961 -0.000000000994 -982.729425114064 -0.000000000102 -982.729425114069 -0.000000000005 -982.729425114121 -0.000000000052 -982.729425114 22 9.779448754524e+02 -5.479993423790e+03 1.923858317072e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907383. IVT= 188914 IEndB= 188914 NGot= 939524096 MDV= 548272622 LenX= 548272622 LenY= 548216485 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= 27966 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523556 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397727645. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.29D-14 1.08D-09 XBig12= 5.10D+03 6.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.29D-14 1.08D-09 XBig12= 1.46D+03 6.70D+00. 90 vectors produced by pass 2 Test12= 1.29D-14 1.08D-09 XBig12= 4.92D+00 2.70D-01. 90 vectors produced by pass 3 Test12= 1.29D-14 1.08D-09 XBig12= 4.40D-03 8.88D-03. 87 vectors produced by pass 4 Test12= 1.29D-14 1.08D-09 XBig12= 1.65D-06 1.58D-04. 28 vectors produced by pass 5 Test12= 1.29D-14 1.08D-09 XBig12= 1.65D-10 1.30D-06. 2 vectors produced by pass 6 Test12= 1.29D-14 1.08D-09 XBig12= 3.75D-14 1.89D-08. 1 vectors produced by pass 7 Test12= 1.29D-14 1.08D-09 XBig12= 3.26D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 478 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 253.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 435.058 -0.004 248.767 -0.032 -0.003 76.054 1227.735 -0.046 685.725 -0.096 -0.018 116.124 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2734.600S 2017-05-30T21:00:02.000+02:00 -18.77718 -18.77717 -14.05002 -14.05001 -14.04020 -14.04017 -10.01220 -10.01218 -10.00855 -10.00853 -9.99486 -9.99455 -9.98001 -9.97998 -9.96184 -9.96160 -9.94723 -9.94695 -9.93814 -9.93785 -9.93388 -9.93386 -0.96905 -0.96677 -0.89804 -0.88490 -0.86691 -0.86374 -0.81900 -0.80628 -0.77388 -0.72192 -0.71542 -0.70876 -0.67334 -0.64020 -0.61805 -0.58157 -0.56122 -0.55931 -0.54877 -0.52583 -0.51795 -0.49132 -0.48517 -0.45999 -0.45570 -0.43969 -0.43321 -0.43123 -0.41231 -0.40651 -0.40398 -0.39874 -0.39168 -0.38236 -0.37533 -0.35727 -0.35266 -0.34435 -0.33653 -0.33073 -0.32915 -0.32911 -0.32841 -0.32808 -0.32737 -0.27403 -0.26857 -0.25726 -0.25507 -0.24037 -0.23274 -0.20222 -0.16258 -0.10587 -0.10547 -0.06361 -0.05857 -0.04082 -0.04000 -0.01422 0.01160 0.03089 0.04134 0.05828 0.07601 0.08649 0.09650 0.10539 0.10926 0.11660 0.12829 0.13430 0.13617 0.14501 0.16296 0.17269 0.17390 0.17693 0.18770 0.18793 0.19388 0.20182 0.21672 0.22016 0.23199 0.23852 0.24618 0.25198 0.25666 0.25977 0.26251 0.26765 0.27263 0.29212 0.29362 0.29363 0.30209 0.30372 0.31473 0.31696 0.32750 0.33439 0.33717 0.33752 0.34994 0.35227 0.35258 0.35885 0.36243 0.36473 0.37280 0.37845 0.38004 0.38052 0.38749 0.39543 0.42499 0.42893 0.43915 0.43963 0.44002 0.44386 0.45632 0.45831 0.47332 0.47600 0.48027 0.48804 0.49525 0.50972 0.52809 0.53666 0.53986 0.55186 0.55487 0.57204 0.57851 0.60003 0.60386 0.61102 0.61464 0.62760 0.63093 0.65928 0.65953 0.68772 0.69013 0.69949 0.74344 0.76214 0.76691 0.80575 0.80655 0.81913 0.82211 0.82524 0.84065 0.86535 0.87344 0.91334 0.92773 0.95063 0.95587 0.96947 1.00695 1.01961 1.02374 1.03153 1.03802 1.04940 1.04956 1.08172 1.08796 1.11628 1.12421 1.14291 1.17155 1.17245 1.18727 1.21563 1.21828 1.22986 1.25501 1.30060 1.31797 1.34524 1.38742 1.41981 1.46599 1.48654 1.63927 1.71880 22.19724 22.41222 22.47495 22.53974 22.55012 22.55898 22.59190 22.59522 22.63810 22.64142 22.68795 22.70040 22.70668 22.72823 22.76709 22.77543 31.44972 31.46491 31.48121 31.48926 41.51873 41.55095 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O O N N N N C C C C C C C C C C C C C C C C H H H H H H H H -0.287600 -0.287532 -0.645500 -0.645492 0.012870 0.012889 0.172778 0.173044 0.290012 0.289933 -0.162546 -0.162651 -0.002856 -0.002879 0.250677 0.250584 -0.378381 -0.378366 -0.225557 -0.225554 -0.301392 -0.301442 0.294729 0.294734 0.242327 0.242327 0.343362 0.397057 0.343392 0.397031 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 19 20 21 22 O O N N N N C C C C C C C C C C C C C C C C -0.287600 -0.287532 0.094919 0.094931 0.012870 0.012889 0.172778 0.173044 0.290012 0.289933 -0.162546 -0.162651 -0.002856 -0.002879 0.250677 0.250584 -0.083652 -0.083632 0.016770 0.016773 -0.301392 -0.301442 0.00000 -2.17826214e+00 1.85485534e-04 -3.61919241e-04 4.35058128e+02 -3.95803256e-03 2.48766754e+02 -3.24050566e-02 -2.71396146e-03 7.60544605e+01 -4.3730 -0.0008 -0.0004 0.0006 3.8174 3.9959 39.1231 61.2873 101.7686 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.1217 61.2836 101.7664 104.5710 113.6408 124.3838 148.7680 155.3165 209.5464 216.4402 267.7195 298.5101 332.7187 344.0884 344.2522 362.5640 414.4371 420.9531 421.6857 432.0313 445.5843 474.1384 497.1737 498.1441 500.7647 515.6764 549.4980 552.4591 563.7611 603.1923 619.7358 678.4886 698.5251 701.0263 711.6625 741.4153 745.0803 809.3173 827.9570 841.2895 843.6162 868.4285 890.2096 932.3770 937.7004 973.8448 999.6357 1016.1067 1031.1505 1038.6383 1093.5327 1136.4072 1142.0446 1167.3879 1173.4712 1219.3905 1269.6275 1296.3074 1349.5264 1357.7276 1392.9902 1406.0496 1410.9547 1415.2179 1449.7104 1463.6048 1479.2132 1520.5423 1538.6971 1561.0244 1582.1975 1597.7108 1608.0515 1617.2643 2156.9631 2163.3144 3139.8343 3155.6738 3167.8840 3175.9471 3233.4418 3236.0266 3588.0715 3588.5831 7.8551 9.6198 8.5566 5.2865 13.6714 10.0417 6.5246 6.4607 7.8264 5.3347 6.5271 8.9258 6.9341 4.3897 9.3510 10.9106 7.4932 5.4966 3.2963 7.4100 9.5560 4.2603 8.1755 6.6850 6.7011 9.7412 8.7345 1.1958 1.2305 7.1502 7.6067 6.7555 7.7650 5.2159 6.1013 4.9536 2.5346 1.9100 4.2396 1.1283 1.1290 7.2488 3.3693 4.4965 2.1313 8.6029 1.3879 1.3665 2.1036 5.6717 2.0809 2.0103 4.0623 1.7967 1.1032 2.3089 2.1347 4.7459 4.1962 5.5937 9.9411 3.1556 7.4430 5.8660 2.8730 3.8502 3.1156 8.2082 7.1724 2.4141 1.4432 2.9149 6.3832 6.2990 12.6201 12.6175 1.0865 1.0905 1.0946 1.1000 1.0638 1.0631 1.0894 1.0894 0.0071 0.0213 0.0522 0.0341 0.1040 0.0915 0.0851 0.0918 0.2025 0.1472 0.2756 0.4686 0.4523 0.3062 0.6529 0.8450 0.7583 0.5739 0.3454 0.8149 1.1179 0.5643 1.1906 0.9774 0.9901 1.5262 1.5539 0.2150 0.2304 1.5328 1.7213 1.8323 2.2323 1.5102 1.8206 1.6043 0.8290 0.7371 1.7124 0.4705 0.4734 3.2210 1.5732 2.3031 1.1041 4.8070 0.8171 0.8313 1.3178 3.6049 1.4661 1.5296 3.1217 1.4426 0.8951 2.0227 2.0274 4.6988 4.5027 6.0754 11.3653 3.6756 8.7302 6.9221 3.5575 4.8594 4.0166 11.1814 10.0050 3.4660 2.1287 4.3839 9.7249 9.7070 34.5937 34.7907 6.3111 6.3983 6.4721 6.5369 6.5528 6.5590 8.2631 8.2657 0.0010 0.0000 14.3375 0.0009 0.6609 4.6204 0.0000 0.0121 0.0501 2.1775 5.0194 2.1500 2.8692 0.0047 0.0001 0.2951 0.0000 2.1962 0.0417 37.0185 5.1844 0.0000 1.0507 0.3546 3.6990 3.3439 5.1981 0.0006 249.2217 0.0000 4.6140 5.6423 0.7838 0.0000 4.1773 1.5631 14.1344 60.4973 0.0000 0.0000 282.0491 0.7909 0.0000 84.6073 0.0000 15.0148 5.3436 0.0000 7.2080 0.5884 3.0323 9.7148 15.0568 10.9645 14.7076 1.6228 0.7807 668.0554 1.2139 293.0777 8.2609 88.5173 23.4590 12.3932 0.3540 48.7787 42.2608 367.7839 97.0075 4.9113 329.6315 43.0187 2.9802 42.5901 84.4648 1.7831 3.9351 10.2223 0.8551 30.5763 11.6900 87.0884 51.6193 114.4830 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.16 0.00 0.00 -0.16 0.00 0.00 0.25 0.00 0.00 0.25 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.13 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.27 0.00 0.00 0.27 0.00 0.00 0.13 0.00 0.00 0.13 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 0.38 0.00 0.00 0.38 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.10 0.00 0.00 -0.22 0.00 0.00 -0.22 0.00 0.00 0.22 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.41 0.00 0.00 -0.41 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 0.12 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 -0.20 0.00 0.00 0.20 0.00 0.00 -0.11 0.00 0.00 0.11 0.00 0.00 0.22 0.00 0.00 -0.22 0.00 0.00 -0.34 0.00 0.00 0.34 0.00 0.00 -0.19 0.00 0.00 0.19 0.00 0.00 0.07 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