Gaussian 09 GINC-KIMIK2029 CBGUSER 000266920 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 266.1487999999998 0 1 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3326.inp" -scrdir="/scratch/" chk=000266920.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 000266920 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 9 9 11 19 23 8 10 27 19 20 29 18 14 12 13 17 18 15 21 16 22 15 16 25 26 20 24 28 1.2129 1.2099 1.2207 1.2198 1.4011 1.4366 1.0278 1.3491 1.4252 1.0277 1.4059 1.4488 1.0308 1.31 1.4734 1.4146 1.4101 1.3632 1.4802 1.3897 1.089 1.3898 1.092 1.406 1.4065 1.0977 1.098 1.4535 1.0901 1.1014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 19 8 8 10 19 19 20 6 3 3 4 6 6 12 5 5 17 10 10 15 10 10 16 9 9 15 12 12 14 13 13 14 11 11 20 8 8 11 1 1 5 2 2 7 5 5 5 6 6 6 7 7 7 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 19 23 23 10 27 27 20 29 29 18 4 14 14 12 13 13 17 18 18 15 21 21 16 22 22 15 16 16 14 25 25 14 26 26 20 24 24 11 28 28 5 7 7 7 17 17 122.4356 120.6752 116.8892 118.9092 122.5327 118.5581 124.624 117.2162 118.1598 119.9307 124.9322 117.4615 117.6063 116.6135 122.5267 120.8597 120.1435 119.0845 120.7721 119.3398 121.1567 119.5035 119.3998 120.4789 120.1213 119.4692 119.5929 120.9379 119.7189 120.7503 119.5308 119.7438 120.7225 119.5337 122.6638 122.5589 114.7773 119.4402 126.5114 114.0485 119.7599 124.6599 115.5802 116.8361 128.611 114.5528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 23 23 11 11 23 23 10 27 8 8 27 27 20 20 29 29 19 19 29 29 6 6 3 3 4 4 6 6 13 13 6 6 12 12 5 5 18 18 5 5 17 17 10 10 21 21 10 10 22 22 9 9 16 16 9 9 15 15 11 11 24 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 11 11 11 11 19 19 19 19 8 8 10 10 10 10 19 19 19 19 20 20 20 20 18 18 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 20 17 18 17 18 1 7 1 7 18 18 12 13 12 13 1 5 1 5 2 17 2 17 11 28 15 16 15 16 15 21 15 21 16 22 16 22 20 24 20 24 8 28 8 28 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 2 7 2 7 -0.0011 -179.9971 179.9992 0.0033 179.9879 0.0042 -0.0125 -179.9961 179.9966 0.0067 -179.9829 0.0199 0.0074 -179.9898 -179.9955 -0.0127 0.0058 179.9886 179.985 0.0169 -0.0163 -179.9844 179.9901 0.002 -0.0062 179.9938 179.9857 -0.0144 -179.9952 0.0054 0.002 -179.9974 179.9954 -0.0053 -0.0017 179.9976 0.006 -179.996 -179.9981 -0.0001 -0.0392 179.9503 179.9649 -0.0456 -0.0008 179.9991 179.9986 -0.0015 0.0001 -179.9998 -179.9992 0.0009 179.9992 -0.0007 -0.0008 179.9994 -179.9988 0.0011 0.0011 -179.999 -179.9767 -0.0131 0.0252 179.9887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 7585 LenP2D= 24742. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.63D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00721 0.01028 0.01196 0.01279 0.01320 0.01358 0.01403 0.01458 0.01508 0.01567 0.01624 0.01701 0.01736 0.01772 0.01939 0.01951 0.01968 0.02035 0.02044 0.02090 0.02105 0.02140 0.02140 0.02172 0.02883 0.09732 0.14618 0.15639 0.16000 0.16000 0.16000 0.16000 0.16000 0.16030 0.16066 0.19192 0.21592 0.22002 0.22247 0.22633 0.23348 0.23452 0.24037 0.24476 0.24922 0.25000 0.25000 0.25000 0.25007 0.26120 0.27163 0.30121 0.33541 0.33904 0.33929 0.34504 0.34587 0.34823 0.34904 0.36208 0.36900 0.38768 0.40606 0.41454 0.41698 0.42734 0.42895 0.43121 0.43240 0.44037 0.44197 0.44870 0.45766 0.48097 0.50768 0.56158 0.66050 0.72074 0.95262 0.97312 0.99582 RFO step: Lambda=-6.23522238D-05 EMin= 7.21094764D-03 1 2 3 0.00282054 0.00000483 0.00000000 0.00000391 0.00000181 0.00000181 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 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 2.37943 2.39138 2.44825 2.44674 2.63349 2.65921 1.93504 2.57442 2.65668 1.94774 2.65387 2.70372 1.93703 2.50086 2.79057 2.69028 2.68867 2.62014 2.75736 2.65125 2.07258 2.65176 2.06266 2.67017 2.67143 2.06481 2.06541 2.76189 2.06088 2.08377 2.16806 2.06791 2.04721 2.12506 2.09838 2.05975 2.22720 2.02552 2.03046 2.08328 2.16574 2.05822 2.05919 2.06330 2.12173 2.09815 2.10224 2.04374 2.13720 2.09714 2.09651 2.08954 2.08885 2.08492 2.10942 2.07709 2.08141 2.12469 2.07470 2.12419 2.08430 2.08285 2.11889 2.08145 2.10498 2.12007 2.05813 2.07507 2.15887 2.04924 2.14316 2.16347 1.97656 2.09792 2.19795 1.98732 0.00000 -3.14142 3.14135 -0.00007 3.14092 0.00010 -0.00044 -3.14126 -3.14150 0.00001 3.14154 -0.00004 0.00003 -3.14156 -3.14138 -0.00057 0.00029 3.14110 3.14080 0.00085 -0.00087 -3.14082 3.14148 -0.00005 -0.00418 3.13740 -3.13736 0.00422 3.14159 0.00000 -0.00001 3.14158 3.14158 0.00002 0.00000 -3.14157 0.00032 -3.14129 -3.14146 0.00012 0.00001 3.14154 -3.14141 0.00013 -0.00002 -3.14158 3.14157 0.00001 0.00004 3.14158 -3.14157 -0.00004 -3.14154 0.00001 0.00007 -3.14156 3.14153 -0.00001 -0.00008 3.14157 -3.14052 -0.00068 0.00109 3.14093 -0.00168 -0.00106 -0.00176 -0.00172 0.00051 0.00038 -0.00024 -0.00101 0.00014 -0.00005 0.00049 0.00032 -0.00019 -0.00151 -0.00065 -0.00007 -0.00042 -0.00088 -0.00036 -0.00025 -0.00003 -0.00027 0.00005 0.00049 0.00060 0.00007 0.00004 0.00000 0.00010 0.00013 -0.00003 0.00016 -0.00012 -0.00072 0.00053 0.00019 -0.00012 -0.00025 0.00037 -0.00131 -0.00052 0.00021 0.00031 -0.00018 -0.00001 0.00019 0.00005 -0.00014 0.00009 -0.00012 0.00012 0.00000 -0.00004 0.00005 -0.00001 0.00041 0.00040 -0.00082 0.00041 -0.00022 -0.00019 0.00039 -0.00019 -0.00020 0.00028 0.00021 -0.00049 -0.00057 0.00072 -0.00014 0.00012 0.00006 -0.00018 0.00044 -0.00044 0.00000 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 0.00003 -0.00004 0.00004 -0.00003 0.00001 0.00000 0.00041 0.00041 -0.00041 -0.00041 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00003 -0.00004 0.00003 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 0.00000 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 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00241 -0.00183 -0.00278 -0.00275 0.00157 0.00154 -0.00041 -0.00154 0.00098 -0.00022 0.00146 0.00095 -0.00038 -0.00202 -0.00228 -0.00033 -0.00117 -0.00209 -0.00036 -0.00067 -0.00031 -0.00077 0.00013 0.00092 0.00122 0.00026 0.00018 -0.00024 0.00018 0.00026 -0.00062 0.00117 -0.00055 -0.00328 0.00273 0.00055 -0.00109 -0.00132 0.00242 -0.00371 -0.00166 0.00073 0.00100 -0.00082 0.00044 0.00038 -0.00018 0.00007 0.00011 -0.00066 0.00075 -0.00009 -0.00033 0.00046 -0.00013 0.00171 0.00159 -0.00330 0.00204 -0.00108 -0.00096 0.00187 -0.00087 -0.00101 0.00132 0.00177 -0.00309 -0.00198 0.00410 -0.00212 -0.00042 0.00000 0.00042 0.00118 -0.00133 0.00016 -0.00005 -0.00044 0.00053 0.00015 0.00187 -0.00025 0.00129 -0.00082 -0.00013 -0.00003 0.00006 0.00005 -0.00003 -0.00004 -0.00058 0.00157 -0.00081 0.00133 0.00217 -0.00235 0.00241 -0.00211 0.00026 0.00006 0.00414 0.00407 -0.00410 -0.00418 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00081 -0.00074 -0.00041 -0.00033 0.00004 0.00023 -0.00036 -0.00016 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00011 -0.00009 -0.00003 -0.00001 0.00012 0.00008 0.00004 0.00000 -0.00299 0.00184 -0.00306 0.00177 -0.00241 -0.00183 -0.00279 -0.00276 0.00157 0.00154 -0.00041 -0.00154 0.00098 -0.00022 0.00146 0.00096 -0.00038 -0.00202 -0.00227 -0.00033 -0.00117 -0.00209 -0.00036 -0.00067 -0.00031 -0.00077 0.00013 0.00092 0.00122 0.00026 0.00018 -0.00024 0.00018 0.00026 -0.00062 0.00117 -0.00056 -0.00328 0.00273 0.00055 -0.00109 -0.00132 0.00242 -0.00371 -0.00167 0.00071 0.00099 -0.00082 0.00044 0.00038 -0.00018 0.00007 0.00011 -0.00066 0.00075 -0.00009 -0.00033 0.00046 -0.00013 0.00171 0.00159 -0.00330 0.00205 -0.00108 -0.00096 0.00187 -0.00087 -0.00101 0.00132 0.00177 -0.00309 -0.00198 0.00410 -0.00212 -0.00042 0.00001 0.00042 0.00117 -0.00133 0.00015 -0.00005 -0.00044 0.00053 0.00015 0.00187 -0.00025 0.00129 -0.00083 -0.00013 -0.00003 0.00006 0.00005 -0.00003 -0.00004 -0.00058 0.00157 -0.00081 0.00133 0.00218 -0.00235 0.00242 -0.00211 0.00026 0.00006 0.00413 0.00406 -0.00409 -0.00417 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00081 -0.00073 -0.00041 -0.00033 0.00004 0.00023 -0.00036 -0.00016 0.00001 -0.00001 0.00001 -0.00002 -0.00003 0.00001 -0.00001 0.00004 -0.00011 -0.00009 -0.00003 -0.00001 0.00012 0.00008 0.00004 0.00000 -0.00298 0.00184 -0.00306 0.00177 2.37702 2.38954 2.44546 2.44398 2.63506 2.66075 1.93462 2.57288 2.65767 1.94752 2.65533 2.70467 1.93665 2.49884 2.78830 2.68996 2.68750 2.61805 2.75700 2.65058 2.07226 2.65099 2.06279 2.67109 2.67266 2.06507 2.06558 2.76165 2.06106 2.08403 2.16745 2.06908 2.04666 2.12178 2.10111 2.06030 2.22611 2.02420 2.03287 2.07957 2.16407 2.05894 2.06018 2.06248 2.12218 2.09853 2.10207 2.04381 2.13731 2.09647 2.09726 2.08945 2.08852 2.08538 2.10929 2.07879 2.08301 2.12139 2.07674 2.12311 2.08333 2.08472 2.11802 2.08045 2.10630 2.12184 2.05505 2.07309 2.16297 2.04712 2.14274 2.16347 1.97698 2.09909 2.19662 1.98747 -0.00005 3.14133 -3.14130 0.00008 -3.14040 -0.00015 0.00086 3.14110 3.14155 -0.00002 -3.14158 0.00001 -0.00001 3.14158 3.14123 0.00100 -0.00052 -3.14075 -3.14021 -0.00149 0.00154 3.14026 -3.14144 0.00000 -0.00004 3.14146 -3.14146 0.00005 3.14158 -0.00001 -0.00001 3.14158 -3.14158 0.00001 0.00001 -3.14158 -0.00049 3.14116 3.14132 -0.00021 0.00004 -3.14141 3.14142 -0.00003 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 3.14153 -0.00007 0.00003 -3.14157 -3.14153 0.00007 -0.00003 3.14157 3.13968 0.00116 -0.00197 -3.14049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001759 0.000411 0.009169 0.002822 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.118580e-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 1 2 3 4 5 5 5 6 6 6 7 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 19 20 9 9 11 19 23 8 10 27 19 20 29 18 14 12 13 17 18 15 21 16 22 15 16 25 26 20 24 28 1.2591 1.2655 1.2956 1.2948 1.3936 1.4072 1.024 1.3623 1.4059 1.0307 1.4044 1.4307 1.025 1.3234 1.4767 1.4236 1.4228 1.3865 1.4591 1.403 1.0968 1.4033 1.0915 1.413 1.4137 1.0926 1.093 1.4615 1.0906 1.1027 -DE/DX = -0.0017|-DE/DX = -0.0011|-DE/DX = -0.0018|-DE/DX = -0.0017|-DE/DX = 0.0005|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0015|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0009|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 19 8 8 10 19 19 20 6 3 3 4 6 6 12 5 5 17 10 10 15 10 10 16 9 9 15 12 12 14 13 13 14 11 11 20 8 8 11 1 1 5 2 2 7 5 5 5 6 6 6 7 7 7 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 19 23 23 10 27 27 20 29 29 18 4 14 14 12 13 13 17 18 18 15 21 21 16 22 22 15 16 16 14 25 25 14 26 26 20 24 24 11 28 28 5 7 7 7 17 17 124.2209 118.4825 117.2966 121.7567 120.2281 118.0152 127.6093 116.054 116.3367 119.3631 124.0875 117.9276 117.983 118.2183 121.5664 120.2153 120.4497 117.0975 122.4527 120.1572 120.1209 119.7219 119.6821 119.457 120.8609 119.0083 119.256 121.7357 118.8714 121.7073 119.4214 119.3383 121.4032 119.2585 120.6065 121.4712 117.9223 118.8929 123.6944 117.4127 122.7939 123.9576 113.2485 120.202 125.933 113.8649 -DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0007|-DE/DX = 0.0005|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = -0.0006|-DE/DX = 0.0007|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0004|-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 19 19 23 23 11 11 23 23 10 27 8 8 27 27 20 20 29 29 19 19 29 29 6 6 3 3 4 4 6 6 13 13 6 6 12 12 5 5 18 18 5 5 17 17 10 10 21 21 10 10 22 22 9 9 16 16 9 9 15 15 11 11 24 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 11 11 11 11 19 19 19 19 8 8 10 10 10 10 19 19 19 19 20 20 20 20 18 18 14 14 14 14 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 20 20 20 17 18 17 18 1 7 1 7 18 18 12 13 12 13 1 5 1 5 2 17 2 17 11 28 15 16 15 16 15 21 15 21 16 22 16 22 20 24 20 24 8 28 8 28 14 25 14 25 14 26 14 26 12 25 12 25 13 26 13 26 2 7 2 -0.0002 180.0098 -180.0138 -0.0038 -180.0384 0.0058 -0.025 180.0192 180.0053 0.0007 -180.0029 -0.0025 0.0017 180.002 180.0122 -0.0326 0.0169 -180.0279 -180.0454 0.0488 -0.0501 180.0441 -180.0064 -0.0029 -0.2392 179.7598 -179.7575 0.2416 179.9999 -0.0001 -0.0004 179.9996 -180.0005 0.001 -0.0001 -179.9987 0.0181 180.0173 180.0075 0.0067 0.0004 -180.0029 180.0107 0.0074 -0.0013 -179.9992 179.9987 0.0009 0.0025 179.9994 -179.999 -0.002 180.0028 0.0007 0.0038 -179.9984 -180.0034 -0.0004 -0.0043 179.9986 180.0616 -0.0389 0.0624 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.1487999999998 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.589055 0.000000 10.840080 13.253977 0.000000 9.613608 12.654145 2.164116 0.000000 2.294482 4.056993 9.522737 8.690614 0.000000 6.252456 7.172582 6.320570 6.347789 4.154825 0.000000 2.321066 2.268381 11.927354 11.040358 2.405112 6.359879 0.000000 4.940507 6.005401 7.278355 6.954459 2.806397 1.349098 5.032931 0.000000 9.729003 12.371279 1.220691 1.219845 8.534144 5.677047 10.929469 6.478415 0.000000 6.806085 8.394287 4.936465 4.938275 4.974812 1.425242 7.326436 2.389649 4.253245 0.000000 3.575172 3.612414 9.641836 9.115340 1.401088 3.659317 2.796414 2.411058 8.773708 4.798172 0.000000 8.220070 9.587559 4.120273 4.723936 6.349030 2.416375 8.666875 3.651281 3.761558 1.414627 6.045561 0.000000 6.246346 8.611569 4.723934 4.125614 4.799077 2.486186 7.203457 2.835662 3.763316 1.410142 5.025565 2.456850 0.000000 8.591583 10.970159 2.306456 2.307506 7.216597 4.203835 9.621413 5.031233 1.473381 2.779864 7.361471 2.417693 2.418574 0.000000 9.013182 10.807756 2.731627 3.573231 7.343358 3.695042 9.720900 4.807602 2.487144 2.420511 7.217829 1.389674 2.818867 1.405989 0.000000 7.266123 9.955681 3.574397 2.736928 6.059131 3.740664 8.447617 4.223933 2.489164 2.417482 6.391265 2.818018 1.389806 1.406521 2.447133 0.000000 4.067800 2.402375 10.924655 10.466280 2.395755 4.774215 2.441637 3.647859 10.092495 6.025571 1.363210 7.190394 6.361898 8.663425 8.428450 7.736573 0.000000 4.778263 4.873143 8.526518 8.263842 2.484015 2.302102 4.276253 1.309974 7.766578 3.594927 1.480214 4.718478 4.145446 6.309140 5.973649 5.533906 2.472677 0.000000 1.212898 3.578780 10.754579 9.747849 1.436580 5.590502 1.405936 4.242587 9.710973 6.361986 2.487151 7.752372 6.048634 8.459339 8.693433 7.221809 2.856356 3.826072 0.000000 3.649026 1.209931 12.091637 11.451964 2.851273 6.102939 1.448774 4.882521 11.188739 7.269885 2.471785 8.505833 7.426041 9.799678 9.689612 8.760885 1.453484 3.829634 2.527898 0.000000 8.808774 9.668398 4.777502 5.681397 6.782805 2.638821 8.993976 3.984302 4.632092 2.186594 6.260473 1.089007 3.447811 3.403529 2.146561 3.907018 7.271002 4.829956 8.214987 8.658793 0.000000 5.187659 7.862888 5.689841 4.794522 3.911362 2.742791 6.293122 2.537299 4.643035 2.177889 4.367772 3.446794 1.092034 3.411331 3.910885 2.155777 5.730240 3.773293 5.071270 6.658738 4.353009 0.000000 2.507180 5.084064 8.647785 7.715827 1.027834 3.761138 3.326559 2.485282 7.618751 4.324812 2.118695 5.734174 3.937792 6.349897 6.605991 5.131462 3.326808 2.676509 2.110879 3.879039 6.301596 2.975877 0.000000 5.157288 2.665721 11.238804 10.977808 3.402810 4.942395 3.411204 4.029713 10.496470 6.302378 2.155455 7.324196 6.852577 9.037323 8.636820 8.242246 1.090061 2.730084 3.945270 2.151477 7.241408 6.359312 4.257995 0.000000 10.101901 11.748608 2.418136 3.901715 8.389606 4.581810 10.750844 5.780495 2.691887 3.424677 8.188038 2.167031 3.916326 2.168671 1.097692 3.435362 9.354095 6.883445 9.756332 10.655389 2.487235 5.008360 7.679630 9.485049 0.000000 7.191933 10.330978 3.905300 2.425737 6.319174 4.647212 8.639972 4.908107 2.695141 3.421240 6.866083 3.915783 2.167113 2.169434 3.435582 1.097999 8.228813 6.199317 7.331078 9.122538 5.004740 2.498770 5.324826 8.842329 4.330457 0.000000 7.011033 7.338450 6.683765 7.002266 4.805864 1.027715 6.831859 2.089860 6.201647 2.118479 4.043678 2.575826 3.395475 4.753537 3.961559 4.535132 4.951419 2.569497 6.232066 6.365050 2.350660 3.760411 4.574972 4.891208 4.668083 5.515313 0.000000 5.707375 4.946236 8.967126 8.940246 3.433183 2.653672 4.847096 2.155487 8.324016 4.071671 2.175537 4.955817 4.892262 6.850820 6.303012 6.253284 2.631716 1.101432 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0.83110 0.82516 0.76372 0.93057 0.96924 1.19982 0.12084 0.18238 0.45346 1.15923 0.83106 0.83399 0.72737 0.97006 0.97933 1.15474 0.16253 0.11722 0.47670 1.15976 0.83024 0.89373 0.73842 0.89534 1.14732 0.86527 -0.06611 0.23922 0.27485 1.15948 0.83052 0.90071 0.55620 1.02172 0.97937 0.98624 0.16525 0.06946 0.29498 1.17442 0.81406 0.77384 0.29310 0.83882 0.93537 0.79293 -0.08929 -0.24208 0.18850 1.17443 0.81404 0.77472 0.28497 0.96010 0.83048 0.77630 -0.08685 -0.14950 0.18664 1.17429 0.81413 0.74667 0.55006 0.91235 0.93731 0.79934 0.06863 0.14837 0.25694 1.17430 0.81411 0.74990 0.53592 0.95418 0.90452 0.78771 0.10525 0.06969 0.23445 1.17433 0.81400 0.76653 0.35207 0.81402 0.92270 0.86021 -0.06850 -0.21617 0.22938 1.17437 0.81405 0.75591 0.55117 0.95930 0.92301 0.73931 0.12621 0.09042 0.20782 1.17438 0.81402 0.75537 0.56427 0.91525 0.96954 0.73452 0.04720 0.15215 0.21163 1.17421 0.81416 0.74359 0.54633 0.89513 0.94451 0.83593 -0.02875 0.20974 0.27725 1.17428 0.81424 0.76088 0.48880 0.86790 0.93451 0.82318 0.03411 0.22646 0.23568 1.17442 0.81439 0.79261 0.12719 0.85300 0.87745 0.78947 0.21179 0.07016 0.15058 1.17450 0.81407 0.79675 0.18970 0.92114 0.83566 0.76043 0.08771 0.07488 0.15371 0.51587 0.24518 0.51023 0.22069 0.47803 0.16321 0.50819 0.24080 0.50515 0.20931 0.50450 0.20773 0.49227 0.21206 0.51116 0.25674 0.47860 0.15957 0.0293 -6.0284 0.0007 6.0285 -184.8992 -110.6658 -116.0865 -12.4782 0.0018 -0.0062 -47.6821 26.5514 21.1306 -12.4782 0.0018 -0.0062 -76.4141 -87.9766 -0.0211 25.5346 -20.1393 0.0394 4.0594 6.4508 -0.0248 0.0372 -15658.0300 -1321.4785 -113.4433 -997.2933 0.0036 41.8525 -0.1998 0.1852 -0.1180 -2341.9192 -1943.0624 -243.5147 -0.0917 0.1762 0.0443 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 0 266.1487999999998 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690461 0.000000 10.900796 13.414377 0.000000 9.614710 12.794312 2.288041 0.000000 2.342000 4.100576 9.620859 8.768815 0.000000 6.193145 7.233829 6.384693 6.400907 4.096234 0.000000 2.352264 2.338808 11.967176 11.048194 2.347881 6.276855 0.000000 4.877764 6.046657 7.388628 7.043098 2.734573 1.362324 4.933100 0.000000 9.718638 12.474696 1.295556 1.294759 8.573307 5.682481 10.906877 6.527269 0.000000 6.769850 8.462971 5.016343 5.016636 4.956393 1.405856 7.263150 2.418342 4.277151 0.000000 3.625065 3.658979 9.756071 9.222051 1.393583 3.653210 2.748723 2.397178 8.834526 4.815261 0.000000 8.193053 9.661888 4.172601 4.801377 6.335666 2.428136 8.611563 3.693143 3.771902 1.423636 6.063637 0.000000 6.214175 8.701482 4.808011 4.179360 4.815342 2.468790 7.160047 2.868178 3.778485 1.422783 5.076805 2.467742 0.000000 8.575018 11.067212 2.377226 2.377247 7.243721 4.205833 9.589956 5.077354 1.476707 2.800443 7.414339 2.424724 2.431351 0.000000 9.004817 10.904214 2.770199 3.651015 7.361333 3.716659 9.689197 4.865978 2.490164 2.449882 7.263078 1.402983 2.844523 1.412991 0.000000 7.248055 10.061385 3.654043 2.776558 6.099186 3.739618 8.423162 4.270171 2.493902 2.443507 6.459580 2.834124 1.403250 1.413662 2.469079 0.000000 4.146861 2.430677 11.063253 10.598740 2.413080 4.812029 2.423864 3.674626 10.179204 6.074051 1.386520 7.239622 6.440329 8.743286 8.502171 7.830775 0.000000 4.773809 4.920741 8.631306 8.364081 2.433845 2.318486 4.205237 1.323397 7.818746 3.617402 1.459130 4.745310 4.191336 6.356809 6.021561 5.592761 2.494538 0.000000 1.259140 3.663249 10.795282 9.750937 1.407193 5.497429 1.404367 4.137632 9.686834 6.295077 2.475477 7.694119 5.999573 8.425264 8.659403 7.193164 2.887806 3.766215 0.000000 3.691655 1.265462 12.201701 11.536991 2.837449 6.111954 1.430745 4.870763 11.239284 7.287955 2.474265 8.531866 7.462050 9.844368 9.736679 8.812368 1.461529 3.832124 2.543957 0.000000 8.774777 9.720917 4.830748 5.773403 6.746569 2.654653 8.922438 4.015951 4.654854 2.190141 6.251909 1.096761 3.461304 3.421555 2.167262 3.930872 7.292972 4.835386 8.143029 8.667027 0.000000 5.153394 7.949113 5.782651 4.847536 3.934429 2.706836 6.249412 2.547154 4.666295 2.177876 4.422663 3.451977 1.091514 3.429168 3.935895 2.175285 5.808950 3.812614 5.022547 6.690127 4.356720 0.000000 2.563066 5.124528 8.721189 7.778028 1.023979 3.634013 3.278964 2.345355 7.635222 4.256515 2.086060 5.672373 3.918196 6.347435 6.584205 5.147009 3.327219 2.577607 2.085747 3.861350 6.214824 2.971984 0.000000 5.237430 2.715524 11.362539 11.105446 3.410318 4.989751 3.416149 4.065593 10.573235 6.347429 2.165787 7.368557 6.926497 9.108852 8.702453 8.329742 1.090573 2.755353 3.978360 2.195035 7.258038 6.432281 4.240005 0.000000 10.089403 11.841539 2.422759 3.973017 8.401242 4.610216 10.715112 5.838970 2.687399 3.452119 8.227115 2.184865 3.936747 2.169618 1.092648 3.448739 9.422187 6.928549 9.717887 10.699880 2.521124 5.028219 7.650351 9.545651 0.000000 7.192470 10.453504 3.976436 2.429671 6.387860 4.644671 8.638574 4.956423 2.690451 3.445622 6.955275 3.926636 2.182198 2.168719 3.447763 1.092967 8.341597 6.268817 7.327435 9.189946 5.023390 2.532650 5.382566 8.945925 4.332064 0.000000 6.943873 7.371027 6.746664 7.068023 4.719860 1.030701 6.728688 2.081367 6.213549 2.097617 3.997102 2.586172 3.383163 4.760465 3.984630 4.539780 4.949307 2.543756 6.123598 6.349547 2.362908 3.728748 4.426298 4.898656 4.702874 5.517368 0.000000 5.752823 5.077443 8.982756 8.974460 3.419700 2.617081 4.854180 2.141590 8.298282 4.021206 2.196928 4.899988 4.877451 6.821590 6.266436 6.246693 2.717544 1.102684 4.659883 4.174071 4.738582 4.685269 3.671622 2.519889 7.060321 7.032014 2.382245 0.000000 2.560890 2.528154 12.844328 11.820117 3.272484 7.278660 1.025033 5.927256 11.750223 8.224377 3.773756 9.589781 8.039327 10.469860 10.633708 9.257558 3.349704 5.229971 2.070620 2.097377 9.929011 7.084022 4.123233 4.259887 11.672453 9.395000 7.750335 5.866902 0.000000 1.0275781 0.1023566 0.0930845 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 9591 NPrTT= 50533 LenC2= 7580 LenP2D= 24673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -997.417769889523 -997.425870709040 -0.008100819517 -991.280258317451 6.145612391589 -997.451712421742 -6.171454104291 -997.797968148743 -0.346255727001 -997.664796389755 0.133171758988 -997.906100878706 -0.241304488951 -997.913876680417 -0.007775801711 -997.919556692947 -0.005680012529 -997.922325314187 -0.002768621240 -997.922647427125 -0.000322112939 -997.922692063389 -0.000044636264 -997.922694330077 -0.000002266688 -997.922792065716 -0.000097735639 -997.922787476825 0.000004588891 -997.922792863940 -0.000005387115 -997.922792976330 -0.000000112390 -997.922792989725 -0.000000013395 -997.922793017583 -0.000000027858 -997.922793021669 -0.000000004086 -997.922793021898 -0.000000000229 -997.922793021982 -0.000000000084 -997.922793021987 -0.000000000005 -997.922793022 23 9.944946578199e+02 -5.060693311059e+03 1.703830872937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.15319796e-02 -2.37175299e+00 2.87501303e-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 27 28 29 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.004718134 0.067477817 0.000030411 -0.071721795 -0.038209800 -0.000045176 0.076397086 -0.061351770 0.000011593 0.003313879 0.098315832 -0.000012050 -0.012452561 -0.009906203 -0.000025659 0.018040212 0.012945086 -0.000012417 0.019592867 -0.006251641 -0.000028914 -0.004276930 0.003061389 0.000014423 -0.065067848 -0.030594790 -0.000007499 -0.014051196 -0.018746756 0.000006308 0.026791024 0.008653532 0.000010110 -0.002384301 0.000838187 0.000000698 -0.011704229 0.002881756 -0.000000685 -0.009528417 -0.003714506 0.000006594 0.015650163 -0.004579091 0.000000742 0.008017971 0.012164471 -0.000001771 -0.017638270 -0.013559489 -0.000032374 -0.022356061 0.007290818 0.000010506 0.004031269 -0.052086560 0.000000472 0.051539526 0.044334336 0.000091008 -0.001782060 -0.004562670 0.000000616 -0.000666601 -0.002014793 0.000000503 -0.004424572 -0.002593844 -0.000004312 0.002889107 -0.001564686 -0.000000943 -0.001675636 0.002582656 -0.000000011 0.000546939 -0.003151952 -0.000000076 -0.001209095 -0.001417332 -0.000000494 0.004703515 -0.002082511 -0.000008500 0.004707881 -0.004157487 -0.000003105 0.098315832 0.023354702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -997.947283712482 -997.947283641333 0.000000071150 -997.947344783557 -0.000061142225 -997.947327438508 0.000017345050 -997.947344839384 -0.000017400877 -997.947345528736 -0.000000689352 -997.947346016898 -0.000000488161 -997.947346032732 -0.000000015834 -997.947346033235 -0.000000000503 -997.947346033422 -0.000000000187 -997.947346033410 0.000000000012 -997.947346033 11 9.935857542366e+02 -5.039751537703e+03 1.693860622467e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=290339672. IVT= 163796 IEndB= 163796 NGot= 939524096 MDV= 654436045 LenX= 654436045 LenY= 654388080 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= 23871 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 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-52.9246 28.9387 23.9859 -12.8655 -0.0505 -0.0122 -73.4563 -91.7576 -0.0529 25.9389 -26.6121 -0.5661 3.2129 5.7489 -0.0560 -0.0918 -16364.7369 -1337.2675 -114.2682 -1072.9582 -2.2321 30.6270 -0.2271 -0.0054 -0.1520 -2382.8897 -1979.3025 -245.8681 -0.3481 -0.1513 -8.6335 0 -997.947346 6.885E-9 6.844E-4 -39.3481774,21.5152146,17.8329628,-9.5651674,-0.0375478,-0.0090524 C01 [X(C11H9N5O4)] -0.0785962 -2.5439791 -0.0049919 @ -0.000231517 -0.001668200 -0.000037504 0.001122308 0.000008937 -0.000080871 -0.001205161 0.001314265 -0.000384398 0.000224516 -0.001741581 -0.000383170 0.000663433 0.000097167 -0.000033659 -0.001507048 -0.000769792 -0.000002397 -0.000679177 -0.000174005 -0.000079175 -0.000439867 0.000494026 0.000005202 0.000367175 0.000198131 0.001086560 0.000281547 0.000977647 -0.000007762 -0.000632608 -0.001032912 0.000005437 0.000097013 -0.000323338 0.000018440 0.000024674 -0.000146162 0.000020380 0.002214280 0.000848537 -0.000258555 -0.001114160 -0.000226952 -0.000052077 -0.001039111 -0.000542988 -0.000053480 0.001201540 0.000565312 -0.000071651 0.001901767 0.000029568 0.000007921 0.000410399 0.002366121 0.000091732 -0.001231888 -0.000425985 0.000210435 0.000063671 0.000025470 0.000004223 -0.000024687 0.000055901 0.000003619 -0.000273726 0.000041824 -0.000003766 -0.000348244 -0.000060024 -0.000006768 0.000047161 -0.000051293 0.000002191 0.000009690 0.000037803 0.000002370 0.000178092 0.000046775 0.000000529 -0.000423249 -0.000089907 -0.000000181 0.000343175 0.000145655 -0.000003627 266.1487999999998 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000266920 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H9N5O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.1487999999998 0 1 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3810.inp" -scrdir="/scratch/" chk=000266920-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 000266920 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 16 16 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.002366 0.000683 0.009460 0.003602 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -3.416316e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1354.3578032279 218 516 218 71 71 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 29 29 29 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 0 266.1487999999998 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690461 0.000000 10.900796 13.414377 0.000000 9.614710 12.794312 2.288041 0.000000 2.341999 4.100577 9.620859 8.768815 0.000000 6.193144 7.233830 6.384693 6.400906 4.096235 0.000000 2.352263 2.338808 11.967176 11.048193 2.347881 6.276855 0.000000 4.877764 6.046658 7.388628 7.043097 2.734574 1.362324 4.933100 0.000000 9.718638 12.474696 1.295555 1.294760 8.573307 5.682480 10.906876 6.527268 0.000000 6.769850 8.462972 5.016342 5.016635 4.956393 1.405856 7.263150 2.418342 4.277150 0.000000 3.625065 3.658979 9.756072 9.222051 1.393583 3.653210 2.748723 2.397179 8.834527 4.815261 0.000000 8.193053 9.661889 4.172601 4.801376 6.335667 2.428136 8.611563 3.693143 3.771901 1.423636 6.063637 0.000000 6.214175 8.701482 4.808012 4.179360 4.815341 2.468790 7.160046 2.868178 3.778485 1.422783 5.076805 2.467742 0.000000 8.575018 11.067213 2.377225 2.377247 7.243722 4.205833 9.589956 5.077354 1.476707 2.800443 7.414340 2.424724 2.431351 0.000000 9.004817 10.904215 2.770199 3.651015 7.361334 3.716659 9.689197 4.865978 2.490164 2.449882 7.263079 1.402983 2.844525 1.412990 0.000000 7.248054 10.061385 3.654044 2.776558 6.099186 3.739617 8.423162 4.270170 2.493902 2.443506 6.459580 2.834123 1.403250 1.413663 2.469079 0.000000 4.146860 2.430677 11.063253 10.598740 2.413080 4.812029 2.423864 3.674627 10.179204 6.074052 1.386520 7.239622 6.440329 8.743287 8.502172 7.830775 0.000000 4.773809 4.920742 8.631307 8.364081 2.433845 2.318487 4.205237 1.323398 7.818747 3.617402 1.459130 4.745310 4.191336 6.356809 6.021561 5.592761 2.494538 0.000000 1.259139 3.663249 10.795282 9.750936 1.407193 5.497429 1.404367 4.137632 9.686834 6.295077 2.475477 7.694119 5.999572 8.425264 8.659403 7.193164 2.887806 3.766215 0.000000 3.691655 1.265462 12.201701 11.536991 2.837449 6.111954 1.430746 4.870764 11.239285 7.287956 2.474265 8.531866 7.462050 9.844369 9.736679 8.812368 1.461529 3.832124 2.543958 0.000000 8.774777 9.720918 4.830748 5.773403 6.746570 2.654653 8.922439 4.015951 4.654853 2.190141 6.251909 1.096761 3.461305 3.421554 2.167262 3.930872 7.292973 4.835386 8.143029 8.667028 0.000000 5.153393 7.949113 5.782651 4.847536 3.934429 2.706836 6.249412 2.547154 4.666295 2.177876 4.422663 3.451977 1.091513 3.429169 3.935896 2.175285 5.808951 3.812615 5.022547 6.690127 4.356721 0.000000 2.563065 5.124528 8.721190 7.778028 1.023978 3.634013 3.278963 2.345356 7.635222 4.256515 2.086061 5.672374 3.918196 6.347436 6.584206 5.147009 3.327219 2.577608 2.085746 3.861350 6.214825 2.971984 0.000000 5.237430 2.715524 11.362539 11.105445 3.410318 4.989751 3.416149 4.065593 10.573234 6.347429 2.165786 7.368557 6.926496 9.108852 8.702453 8.329741 1.090572 2.755352 3.978360 2.195035 7.258038 6.432281 4.240004 0.000000 10.089403 11.841539 2.422760 3.973017 8.401242 4.610215 10.715111 5.838969 2.687399 3.452118 8.227115 2.184864 3.936747 2.169617 1.092648 3.448739 9.422187 6.928549 9.717887 10.699880 2.521123 5.028219 7.650352 9.545650 0.000000 7.192470 10.453504 3.976436 2.429670 6.387860 4.644671 8.638574 4.956422 2.690451 3.445621 6.955275 3.926635 2.182197 2.168719 3.447763 1.092967 8.341597 6.268818 7.327435 9.189946 5.023390 2.532649 5.382566 8.945924 4.332064 0.000000 6.943873 7.371027 6.746664 7.068023 4.719860 1.030702 6.728687 2.081367 6.213550 2.097619 3.997102 2.586173 3.383163 4.760466 3.984630 4.539781 4.949307 2.543756 6.123598 6.349547 2.362909 3.728749 4.426299 4.898656 4.702874 5.517368 0.000000 5.752823 5.077444 8.982755 8.974459 3.419700 2.617081 4.854180 2.141590 8.298281 4.021206 2.196928 4.899988 4.877450 6.821590 6.266436 6.246692 2.717545 1.102683 4.659883 4.174072 4.738582 4.685269 3.671622 2.519889 7.060320 7.032013 2.382244 0.000000 2.560890 2.528153 12.844328 11.820116 3.272484 7.278661 1.025033 5.927256 11.750223 8.224377 3.773756 9.589781 8.039327 10.469860 10.633709 9.257558 3.349704 5.229971 2.070621 2.097377 9.929011 7.084022 4.123233 4.259886 11.672453 9.395000 7.750335 5.866902 0.000000 C11H9N5O4 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 0 266.1487999999998 AuxInfo=1/0/N:12,13,15,16,17,18,10,11,14,20,19,8,5,7,6,9,2,1,3,4/E:(1,2)(3,4)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,17.1,18.1,19.1,20.1/rA:29O1O1O1O1NNNN2NC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;;;;s6;s3s4;s6;s5;s10;s10;s9;s12s14;s13s14;s11;s8s11;s1s5s7;s2s7s17;s12;s13;s5;s17;s15;s16;s6;s18;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0275783 0.1023566 0.0930845 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= 9591 NPrTT= 50533 LenC2= 7580 LenP2D= 24673. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 218 RedAO= T EigKep= 4.80D-04 NBF= 218 NBsUse= 218 1.00D-06 EigRej= -1.00D+00 NBFU= 218 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= 203 203 203 203 203 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -997.411849499150 -997.420014784145 -0.008165284995 -991.311558634886 6.108456149259 -997.413594144563 -6.102035509677 -997.775139170045 -0.361545025482 -997.733795838467 0.041343331578 -997.921767736094 -0.187971897627 -997.903525685912 0.018242050182 -997.927594237047 -0.024068551134 -997.946997021098 -0.019402784051 -997.947181892508 -0.000184871411 -997.947262379252 -0.000080486743 -997.947259007541 0.000003371710 -997.947269269279 -0.000010261738 -997.947332862115 -0.000063592835 -997.947222922057 0.000109940057 -997.947336856118 -0.000113934061 -997.947344529329 -0.000007673211 -997.947344715911 -0.000000186582 -997.947344881726 -0.000000165815 -997.947344924713 -0.000000042987 -997.947344927854 -0.000000003140 -997.947344928653 -0.000000000799 -997.947344928773 -0.000000000120 -997.947344928825 -0.000000000052 -997.947344929 25 9.935857453794e+02 -5.039751481858e+03 1.693860588322e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=290340028. IVT= 164152 IEndB= 164152 NGot= 939524096 MDV= 654435689 LenX= 654435689 LenY= 654387724 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= 23871 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=290184760. 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= 23871 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 1.16D-14 1.11D-09 XBig12= 2.51D+03 4.38D+01. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 1.16D-14 1.11D-09 XBig12= 7.16D+02 5.28D+00. 87 vectors produced by pass 2 Test12= 1.16D-14 1.11D-09 XBig12= 2.77D+00 1.62D-01. 87 vectors produced by pass 3 Test12= 1.16D-14 1.11D-09 XBig12= 2.30D-03 4.94D-03. 82 vectors produced by pass 4 Test12= 1.16D-14 1.11D-09 XBig12= 6.70D-07 8.28D-05. 26 vectors produced by pass 5 Test12= 1.16D-14 1.11D-09 XBig12= 8.24D-11 1.43D-06. 2 vectors produced by pass 6 Test12= 1.16D-14 1.11D-09 XBig12= 1.42D-14 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 458 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 240.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 469.903 27.062 186.514 0.007 -0.016 64.161 1016.525 115.984 459.521 -0.010 -0.064 94.138 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1736.400S Sat Mar 3 08:04:08 2018 -18.80323 -18.80305 -18.76346 -18.75837 -14.21448 -14.12120 -14.10166 -14.07715 -14.06405 -10.06412 -10.03279 -10.01215 -10.00739 -9.99412 -9.98557 -9.95809 -9.95716 -9.95515 -9.95072 -9.94460 -1.11036 -1.00504 -0.99983 -0.96674 -0.95556 -0.91682 -0.86708 -0.85278 -0.81813 -0.76190 -0.74141 -0.72930 -0.68396 -0.64727 -0.63043 -0.62204 -0.58962 -0.57066 -0.56294 -0.54700 -0.53871 -0.50415 -0.49533 -0.47443 -0.47190 -0.46264 -0.44907 -0.44193 -0.43895 -0.43492 -0.43064 -0.42410 -0.41264 -0.39928 -0.38319 -0.37851 -0.37003 -0.36924 -0.35316 -0.34929 -0.29919 -0.29890 -0.27809 -0.26868 -0.26055 -0.25639 -0.25283 -0.24574 -0.24199 -0.22603 -0.22518 -0.14788 -0.12807 -0.08334 -0.05475 -0.05029 -0.03984 -0.00146 0.03117 0.04347 0.04922 0.05775 0.06448 0.06536 0.08149 0.09470 0.10422 0.11440 0.12307 0.12788 0.13209 0.13772 0.14811 0.14874 0.15689 0.17310 0.17587 0.18980 0.20481 0.21526 0.23058 0.23074 0.23445 0.23981 0.24415 0.24667 0.27722 0.28372 0.29087 0.29130 0.29416 0.29493 0.30610 0.30676 0.31230 0.31549 0.31890 0.33184 0.34218 0.34258 0.35136 0.35478 0.36363 0.36674 0.37218 0.37645 0.38668 0.39248 0.39831 0.40960 0.42946 0.43345 0.44474 0.44765 0.45136 0.47679 0.48638 0.50483 0.51204 0.52048 0.52815 0.54574 0.54908 0.56206 0.56285 0.57780 0.58812 0.59601 0.60948 0.61769 0.62066 0.65599 0.66761 0.67098 0.68371 0.70798 0.71465 0.72994 0.74120 0.74286 0.76913 0.76977 0.77333 0.80783 0.81191 0.81688 0.84430 0.86321 0.86456 0.87222 0.88682 0.89582 0.92455 0.92913 0.94139 0.95848 0.98448 1.00374 1.02296 1.04914 1.05739 1.10237 1.13145 1.16262 1.19202 1.22701 1.26662 1.29919 1.31401 1.35080 1.38337 1.42347 1.44585 1.51066 1.53738 1.62606 1.68417 1.74089 22.21855 22.25404 22.37632 22.44885 22.49681 22.52783 22.55728 22.57791 22.66409 22.67431 22.72540 31.33664 31.39659 31.42459 31.46320 31.49577 41.44383 41.51643 41.54186 41.55168 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 O O O O N N N N N C C C C C C C C C C C H H H H H H H H H -0.238452 -0.239714 -0.215290 -0.211413 -0.423394 -0.430998 -0.392367 -0.001680 0.021354 0.514181 0.433594 -0.396464 -0.333866 0.390947 -0.337854 -0.334148 -0.387777 -0.344340 0.136104 0.185389 0.234339 0.269199 0.367207 0.256335 0.290787 0.291605 0.296465 0.233464 0.366789 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 O O O O N N N N N C C C C C C C C C C C -0.238452 -0.239714 -0.215290 -0.211413 -0.056187 -0.134534 -0.025578 -0.001680 0.021354 0.514181 0.433594 -0.162126 -0.064667 0.390947 -0.047067 -0.042543 -0.131443 -0.110876 0.136104 0.185389 0.00000 -1.04894269e-01 -2.54304463e+00 -4.29922253e-03 4.69903474e+02 2.70624103e+01 1.86513508e+02 6.62291898e-03 -1.61479858e-02 6.41613697e+01 -0.0010 -0.0008 -0.0003 4.4608 6.4457 9.7416 26.6982 36.6718 38.4391 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 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 26.6679 36.6715 38.2306 79.0432 80.5304 123.5606 146.3363 167.1724 173.5863 194.3590 242.0954 267.9057 285.1534 318.2576 347.1316 356.8156 392.6039 417.0854 496.5579 499.5442 504.9275 523.8850 527.6825 592.3795 617.1546 623.8777 643.9801 662.9856 664.3364 668.6880 696.9991 712.3536 733.8534 739.9340 771.4092 777.8268 817.2792 829.4944 855.9570 860.3720 891.0092 938.2964 977.8800 980.6033 994.0357 997.6159 1033.1192 1094.8524 1104.6600 1134.0579 1171.5738 1186.6903 1211.8999 1217.3201 1281.6314 1287.9499 1314.7515 1325.7941 1344.3609 1354.2920 1369.0369 1409.0550 1434.2945 1480.9311 1487.2920 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