Gaussian 09 GINC-KIMIK2158 CBGUSER 000156355 EM64L-G09RevD.01 31-Aug-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 276.25129999999984 0 1 AuxInfo=1/0/N:18,16,11,15,10,14,17,12,13,9,8,7,6,4,3,5,1,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,16.1/rA:28SSOO1O1NN2N2NCCC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;;s9;s1s10;s2s6s8;s1s2s7;s4s6;s8;s14s15;s3s5s10;s15;s10;s11;s11;s16;s9;s9;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8449.inp" -scrdir="/scratch/" chk=000156355.chk nprocshared=12 mem=21GB #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 000156355 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 14 15 15 16 18 18 18 11 13 12 13 17 28 14 17 7 12 14 13 12 15 10 23 24 11 17 19 20 21 16 16 18 22 25 26 27 1.8054 1.7311 1.7361 1.7456 1.357 0.981 1.2258 1.2256 1.3661 1.3775 1.3798 1.2943 1.2908 1.3825 1.4643 1.0195 1.0194 1.5298 1.5172 1.0971 1.0964 1.0969 1.4883 1.3472 1.5013 1.084 1.0951 1.0952 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 17 7 7 12 6 12 10 10 23 9 9 9 11 11 17 1 1 1 10 10 20 2 2 6 1 1 2 4 4 6 8 8 16 14 14 15 3 3 5 15 15 15 25 25 26 1 2 3 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 13 28 12 14 14 13 15 23 24 24 11 17 19 17 19 19 10 20 21 20 21 21 6 8 8 2 7 7 6 16 16 16 18 18 15 22 22 5 10 10 25 26 27 26 27 27 99.7174 87.3891 111.9085 116.7942 120.4067 122.7991 108.8492 115.1473 109.5651 109.594 106.1183 110.005 107.5283 108.227 112.2673 109.7074 109.0002 111.9593 108.9737 108.4565 109.4657 109.8614 108.0352 109.5643 125.0114 125.4243 119.2045 123.3923 117.4032 126.6735 121.0672 112.2593 124.7058 114.6676 120.6266 119.6642 117.6592 122.6766 122.8128 113.8022 123.3636 110.2513 112.304 110.2524 107.75 108.4089 107.7454 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 13 13 12 12 28 28 12 14 7 7 14 14 7 7 12 12 6 6 15 15 12 12 23 23 23 24 24 24 9 9 9 17 17 17 19 19 19 9 9 11 11 19 19 4 4 6 6 8 8 18 18 8 8 8 16 16 16 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 15 11 11 11 13 13 12 12 13 13 17 17 7 7 12 12 12 12 14 14 14 14 13 13 12 12 15 15 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 18 10 20 21 2 7 6 8 1 7 5 10 13 13 2 8 2 8 4 16 4 16 1 2 2 6 16 18 11 17 19 11 17 19 1 20 21 1 20 21 1 20 21 3 5 3 5 3 5 15 22 15 22 14 22 14 22 25 26 27 25 26 27 179.9994 58.7624 -58.6176 -179.9856 0.0073 0.0388 -179.9359 179.9459 -0.0474 0.5947 178.9625 -0.006 179.9464 -0.0281 179.9465 -179.9793 -0.0047 0.0601 -179.943 -179.9905 0.0064 -179.9537 0.0393 179.9737 0.0029 -0.0043 -179.9873 173.7626 -63.6977 53.9135 57.7064 -179.754 -62.1428 178.9568 -60.0906 58.3869 59.2596 -179.7878 -61.3103 -62.0972 58.8554 177.333 117.8108 -63.8317 -121.0582 57.2993 0.7029 179.0605 179.9896 -0.0132 -0.0075 179.9897 0.007 -179.9901 179.989 -0.0081 -59.8443 179.9852 59.8198 120.172 0.0015 -120.164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46766 LenC2= 7624 LenP2D= 23902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.24D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00253 0.00550 0.00727 0.01109 0.01412 0.01722 0.01747 0.01786 0.01900 0.01986 0.02160 0.02235 0.02292 0.02491 0.02884 0.03968 0.04413 0.04602 0.04772 0.04830 0.05436 0.06704 0.07128 0.07436 0.08156 0.11274 0.14970 0.15248 0.15367 0.15806 0.15992 0.16015 0.16017 0.16799 0.17745 0.18455 0.19710 0.20816 0.21658 0.23516 0.24108 0.24957 0.25023 0.25052 0.25281 0.25694 0.26055 0.28258 0.28636 0.30105 0.30303 0.31059 0.32318 0.32945 0.33726 0.34019 0.34089 0.34220 0.34233 0.34291 0.34744 0.35542 0.36140 0.37541 0.42272 0.44566 0.44588 0.47750 0.49038 0.50301 0.51277 0.54594 0.65496 0.68407 0.78162 0.87171 0.92166 RFO step: Lambda=-7.28902900D-08. 1 2 0.00069521 0.00000035 0.00000022 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 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 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 3.60675 3.37915 3.46867 3.47747 2.64360 1.88114 2.38133 2.36048 2.64343 2.64099 2.76622 2.49782 2.48212 2.65546 2.76997 1.93387 1.94381 2.94268 2.89635 2.11648 2.07608 2.08282 2.74684 2.63608 2.84705 2.06383 2.08821 2.08123 2.08812 1.70147 1.51228 1.91245 2.06270 2.09049 2.12962 1.92872 2.03133 1.99117 1.97121 1.98031 1.91239 1.93811 1.98197 1.91759 1.89393 1.81726 1.99845 1.86837 1.79836 1.90421 1.95633 1.93474 1.89733 2.19850 2.18734 2.11482 2.14463 2.02373 2.09995 2.24730 1.93593 2.13049 2.00556 2.14713 2.15120 2.02306 2.10891 2.13220 1.94054 2.20974 1.92068 1.95108 1.92113 1.90288 1.86238 1.90343 1.18062 -0.93231 -2.97346 3.04428 -0.10220 -0.00033 -3.13716 3.13451 -0.00252 0.01017 3.11392 -0.00500 3.10776 0.00305 3.13992 -3.10903 0.02785 -0.00651 3.13862 3.10511 -0.03295 -3.13238 0.00457 3.13239 -0.00367 -0.01111 3.13436 -2.72261 -0.60109 1.43979 1.26522 -2.89644 -0.85557 -2.27230 -0.17922 1.97048 1.87707 -2.31304 -0.16334 -0.09936 1.99371 -2.13978 0.73953 -2.44197 2.85801 -0.32349 -1.39980 1.70189 -3.11853 0.01566 0.01915 -3.12984 0.00198 -3.13186 3.13937 0.00553 -1.02628 3.13972 1.02153 2.11923 0.00205 -2.11614 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00000 -0.00001 -0.00006 0.00011 -0.00001 0.00005 -0.00002 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00002 -0.00007 0.00015 0.00003 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00004 0.00005 -0.00001 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00007 -0.00003 0.00004 -0.00006 0.00005 0.00002 -0.00001 0.00006 0.00001 0.00002 -0.00002 0.00001 -0.00009 0.00002 -0.00003 0.00001 -0.00001 0.00003 -0.00002 -0.00004 0.00008 -0.00004 0.00002 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00014 0.00012 0.00021 -0.00017 -0.00018 -0.00001 0.00004 -0.00004 -0.00003 0.00001 -0.00001 -0.00008 0.00001 0.00006 0.00000 -0.00003 -0.00009 -0.00006 -0.00001 0.00003 0.00008 0.00007 0.00007 -0.00003 0.00003 0.00002 0.00003 0.00042 0.00048 0.00045 0.00031 0.00037 0.00034 0.00014 0.00018 0.00005 0.00008 0.00012 0.00000 0.00006 0.00010 -0.00002 -0.00020 -0.00023 -0.00018 -0.00021 -0.00015 -0.00017 0.00002 0.00004 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 0.00012 0.00010 0.00011 0.00012 0.00011 0.00012 -0.00019 0.00003 0.00002 0.00009 -0.00004 0.00000 -0.00006 0.00000 0.00000 -0.00015 0.00029 -0.00004 0.00007 -0.00004 0.00008 0.00003 0.00001 0.00001 0.00000 0.00006 0.00004 -0.00001 -0.00008 0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00023 -0.00004 -0.00005 0.00005 -0.00009 0.00004 -0.00002 -0.00003 -0.00021 -0.00005 -0.00013 0.00015 -0.00016 0.00010 -0.00012 -0.00002 0.00004 0.00019 0.00021 -0.00015 -0.00008 -0.00014 -0.00001 0.00002 -0.00002 0.00000 -0.00007 0.00007 0.00000 -0.00011 0.00018 -0.00007 0.00007 -0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00003 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00002 -0.00001 -0.00002 -0.00032 -0.00049 -0.00050 0.00025 0.00018 0.00006 -0.00007 0.00001 0.00008 -0.00006 -0.00005 0.00025 0.00024 -0.00019 -0.00006 -0.00018 -0.00005 0.00018 0.00008 0.00017 0.00007 -0.00012 -0.00019 0.00013 -0.00003 0.00007 0.00012 -0.00096 -0.00112 -0.00112 -0.00052 -0.00068 -0.00068 0.00091 0.00125 0.00108 0.00110 0.00143 0.00127 0.00112 0.00146 0.00129 0.00090 0.00091 0.00090 0.00092 0.00084 0.00086 -0.00014 -0.00016 -0.00004 -0.00005 -0.00003 -0.00002 -0.00009 -0.00008 0.00046 0.00042 0.00044 0.00051 0.00047 0.00049 -0.00030 0.00000 -0.00001 0.00014 -0.00006 -0.00001 -0.00010 -0.00002 0.00001 -0.00022 0.00044 -0.00001 0.00009 -0.00005 0.00012 0.00002 0.00002 -0.00003 0.00005 0.00004 0.00005 0.00000 -0.00010 0.00006 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00024 -0.00005 -0.00003 0.00006 -0.00011 0.00006 -0.00003 -0.00004 -0.00022 -0.00003 -0.00006 0.00012 -0.00013 0.00004 -0.00008 0.00000 0.00003 0.00025 0.00022 -0.00013 -0.00010 -0.00013 -0.00010 0.00005 -0.00005 0.00000 -0.00008 0.00010 -0.00002 -0.00015 0.00026 -0.00012 0.00009 -0.00002 -0.00007 0.00002 0.00004 -0.00006 0.00003 0.00002 -0.00005 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00018 -0.00037 -0.00029 0.00008 0.00000 0.00005 -0.00003 -0.00003 0.00004 -0.00005 -0.00006 0.00017 0.00025 -0.00014 -0.00006 -0.00021 -0.00013 0.00012 0.00008 0.00020 0.00016 -0.00005 -0.00012 0.00010 0.00000 0.00008 0.00014 -0.00054 -0.00064 -0.00066 -0.00021 -0.00031 -0.00033 0.00105 0.00142 0.00114 0.00118 0.00155 0.00126 0.00119 0.00156 0.00127 0.00070 0.00069 0.00072 0.00071 0.00070 0.00069 -0.00012 -0.00012 -0.00008 -0.00007 -0.00004 -0.00005 -0.00011 -0.00012 0.00057 0.00052 0.00055 0.00063 0.00058 0.00061 3.60644 3.37915 3.46866 3.47760 2.64354 1.88113 2.38123 2.36046 2.64344 2.64077 2.76665 2.49781 2.48221 2.65541 2.77009 1.93389 1.94383 2.94265 2.89640 2.11652 2.07613 2.08282 2.74673 2.63613 2.84705 2.06384 2.08820 2.08123 2.08813 1.70171 1.51223 1.91242 2.06276 2.09038 2.12967 1.92869 2.03129 1.99095 1.97118 1.98025 1.91252 1.93798 1.98201 1.91751 1.89393 1.81729 1.99870 1.86859 1.79823 1.90410 1.95619 1.93464 1.89738 2.19845 2.18734 2.11474 2.14472 2.02371 2.09980 2.24756 1.93581 2.13058 2.00554 2.14706 2.15122 2.02310 2.10884 2.13223 1.94056 2.20969 1.92067 1.95110 1.92111 1.90291 1.86237 1.90340 1.18044 -0.93268 -2.97375 3.04436 -0.10219 -0.00028 -3.13719 3.13448 -0.00247 0.01012 3.11386 -0.00483 3.10801 0.00291 3.13987 -3.10924 0.02771 -0.00639 3.13869 3.10531 -0.03279 -3.13243 0.00444 3.13249 -0.00367 -0.01103 3.13451 -2.72315 -0.60172 1.43912 1.26500 -2.89675 -0.85590 -2.27124 -0.17780 1.97161 1.87825 -2.31149 -0.16208 -0.09818 1.99527 -2.13851 0.74022 -2.44128 2.85873 -0.32278 -1.39910 1.70258 -3.11866 0.01554 0.01908 -3.12991 0.00193 -3.13192 3.13926 0.00541 -1.02571 3.14024 1.02208 2.11987 0.00263 -2.11553 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000109 0.000017 0.003612 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.616750e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 2 3 3 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 14 15 15 16 18 18 18 11 13 12 13 17 28 14 17 7 12 14 13 12 15 10 23 24 11 17 19 20 21 16 16 18 22 25 26 27 1.9086 1.7882 1.8355 1.8402 1.3989 0.9955 1.2601 1.2491 1.3988 1.3976 1.4638 1.3218 1.3135 1.4052 1.4658 1.0234 1.0286 1.5572 1.5327 1.12 1.0986 1.1022 1.4536 1.395 1.5066 1.0921 1.105 1.1013 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 12 17 7 7 12 6 12 10 10 23 9 9 9 11 11 17 1 1 1 10 10 20 2 2 6 1 1 2 4 4 6 8 8 16 14 14 15 3 3 5 15 15 15 25 25 26 1 2 3 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 13 13 28 12 14 14 13 15 23 24 24 11 17 19 17 19 19 10 20 21 20 21 21 6 8 8 2 7 7 6 16 16 16 18 18 15 22 22 5 10 10 25 26 27 26 27 27 97.4869 86.6474 109.5753 118.1841 119.7763 122.0181 110.5076 116.3864 114.0855 112.942 113.4632 109.5721 111.0453 113.5583 109.8698 108.5143 104.1215 114.5026 107.0498 103.0384 109.1029 112.0892 110.8525 108.7091 125.9648 125.3255 121.1704 122.878 115.9511 120.3183 128.7607 110.9207 122.0683 114.91 123.0214 123.2545 115.9128 120.8314 122.166 111.1847 126.609 110.0466 111.7884 110.0727 109.0272 106.7065 109.0583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 13 13 13 11 11 13 13 12 12 28 28 12 14 7 7 14 14 7 7 12 12 6 6 15 15 12 12 23 23 23 24 24 24 9 9 9 17 17 17 19 19 19 9 9 11 11 19 19 4 4 6 6 8 8 18 18 8 8 8 16 16 1 1 1 1 1 2 2 2 2 3 3 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 15 11 11 11 13 13 12 12 13 13 17 17 7 7 12 12 12 12 14 14 14 14 13 13 12 12 15 15 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 17 17 17 17 17 17 16 16 16 16 16 16 16 16 18 18 18 18 18 10 20 21 2 7 6 8 1 7 5 10 13 13 2 8 2 8 4 16 4 16 1 2 2 6 16 18 11 17 19 11 17 19 1 20 21 1 20 21 1 20 21 3 5 3 5 3 5 15 22 15 22 14 22 14 22 25 26 27 25 26 67.6448 -53.4174 -170.3665 174.4244 -5.8554 -0.0187 -179.7461 179.5944 -0.1443 0.5826 178.4146 -0.2864 178.0616 0.1747 179.9043 -178.1341 1.5955 -0.3728 179.8294 177.9097 -1.888 -179.4722 0.2616 179.4729 -0.2105 -0.6365 179.5858 -155.9942 -34.4397 82.4937 72.4916 -165.954 -49.0206 -130.1929 -10.2688 112.8999 107.5483 -132.5276 -9.3589 -5.6931 114.2311 -122.6002 42.3717 -139.9145 163.7518 -18.5345 -80.2027 97.5111 -178.6787 0.8972 1.0973 -179.3267 0.1132 -179.4426 179.8728 0.317 -58.8017 179.8926 58.5295 121.423 0.1173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.25129999999984 AuxInfo=1/0/N:18,16,11,15,10,14,17,12,13,9,8,7,6,4,3,5,1,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,16.1/rA:28SSOO1O1NN2N2NCCC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;;s9;s1s10;s2s6s8;s1s2s7;s4s6;s8;s14s15;s3s5s10;s15;s10;s11;s11;s16;s9;s9;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.998757 0.000000 3.690211 6.543926 0.000000 5.420198 4.870836 8.437066 0.000000 3.683527 6.270978 2.268471 7.251935 0.000000 3.837308 2.552047 7.338619 2.329579 6.497609 0.000000 2.671756 2.608086 6.041816 2.810130 5.253465 1.366066 0.000000 5.362197 2.692861 8.987509 4.100554 8.327557 2.371661 3.560072 0.000000 4.077425 6.838748 3.374638 6.589538 2.943705 6.414902 5.083597 8.617907 0.000000 2.768584 5.689056 2.409362 6.414707 2.418496 5.730676 4.364764 7.745541 1.464319 0.000000 1.805376 4.387342 3.514624 5.000153 3.027183 4.201685 2.835630 6.259567 2.452964 1.529755 0.000000 4.103400 1.736071 7.734796 3.571115 7.099626 1.377469 2.336678 1.290797 7.348549 6.455203 4.973526 0.000000 1.731089 1.745585 5.366112 4.071953 4.916278 2.164238 1.294332 3.686703 5.151496 4.110060 2.703899 2.405186 0.000000 5.040964 3.890969 8.372395 1.225824 7.329552 1.379814 2.382869 2.875118 6.984963 6.551859 5.045714 2.420838 3.463425 0.000000 6.280307 3.925353 9.874338 3.563938 9.017316 2.679789 4.041104 1.382452 9.085555 8.398269 6.872328 2.256975 4.550396 2.452417 0.000000 6.219039 4.422942 9.684839 2.366540 8.664391 2.382145 3.670683 2.418003 8.462972 7.971821 6.450148 2.698681 4.528419 1.488276 1.347156 0.000000 3.177848 6.059905 1.356987 7.313832 1.225594 6.442752 5.121153 8.284450 2.405052 1.517180 2.530000 7.014091 4.668865 7.356764 9.039509 8.720457 0.000000 7.694037 5.121056 11.302451 4.841113 10.452886 4.179554 5.537864 2.428475 10.586748 9.887924 8.364602 3.599426 5.975028 3.846687 1.501301 2.475764 10.498814 0.000000 2.980169 5.897252 2.430643 6.992971 3.277374 6.175032 4.835975 8.074059 2.086310 1.097055 2.162298 6.794801 4.440206 7.063211 8.798173 8.445683 2.142230 10.268630 0.000000 2.397652 4.545095 4.374309 4.540229 4.041754 3.993887 2.697935 6.141971 2.699003 2.158747 1.096433 4.893577 2.858991 4.687704 6.632122 6.110066 3.470434 8.121477 2.482241 0.000000 2.390918 4.535677 3.999217 4.536970 2.823013 3.986511 2.690122 6.134122 2.691772 2.164153 1.096912 4.885216 2.849931 4.682460 6.625504 6.104695 2.789635 8.115085 3.069751 1.774849 0.000000 7.185635 5.505989 10.568951 2.625579 9.446819 3.365319 4.566980 3.404942 9.110216 8.752173 7.253161 3.782573 5.529374 2.210811 2.136952 1.083956 9.544289 2.723768 9.257282 6.851187 6.846887 0.000000 4.808700 7.683363 3.287871 7.598313 3.247953 7.403261 6.060722 9.572986 1.019535 2.045379 3.340541 8.294977 6.039072 7.998019 10.078738 9.474518 2.627537 11.579934 2.333907 3.603736 3.651504 10.124426 0.000000 4.332232 6.913334 4.203471 6.232516 3.891623 6.258150 4.979861 8.512758 1.019413 2.045637 2.634418 7.271759 5.202852 6.713347 8.888550 8.191730 3.303923 10.380893 2.385892 2.444141 2.964085 8.781542 1.629643 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2.399288 1.313480 5.427234 5.297983 5.113517 0.000000 1.788169 1.840196 5.619171 4.099601 5.171481 2.235934 1.321790 3.828498 3.933201 3.318105 2.780240 2.521996 0.000000 5.211009 4.062913 6.566467 1.260144 7.297972 1.463819 2.476553 2.938198 4.282910 4.826081 5.108634 2.503035 3.604629 0.000000 6.499986 4.077745 8.761195 3.696328 9.291173 2.748640 4.144401 1.405209 6.662471 6.931433 7.008804 2.310929 4.711873 2.506490 0.000000 6.358298 4.549371 7.921146 2.448335 8.686702 2.403153 3.712656 2.449889 5.722390 6.235373 6.482781 2.729607 4.628238 1.453563 1.394951 0.000000 3.852107 6.378891 1.398935 5.757147 1.249112 5.755363 4.502063 7.966004 2.472092 1.532683 2.529109 6.736200 4.659550 6.278519 8.382021 7.674576 0.000000 7.924697 5.269691 10.189842 4.996808 10.774752 4.252894 5.645839 2.455167 8.127625 8.423651 8.509230 3.653764 6.141826 3.901629 1.506596 2.550743 9.858949 0.000000 2.790565 4.514152 2.782433 4.273239 2.996105 3.838687 2.703326 5.929191 2.171466 1.119992 2.187894 4.732893 2.917491 4.505621 6.393085 5.817099 2.107398 7.852417 0.000000 2.465630 4.603286 4.394581 4.397673 3.798918 3.954888 2.657569 6.155075 2.441507 2.179813 1.098615 4.901448 2.845481 4.672496 6.641631 6.043510 3.334762 8.130945 2.876508 0.000000 2.409723 5.413600 3.877594 5.931238 2.405821 5.345448 3.950658 7.441522 3.180115 2.220477 1.102180 6.133272 3.709893 6.200598 8.085088 7.576475 2.535514 9.580961 2.959066 1.812128 0.000000 7.320887 5.640605 8.396928 2.719806 9.373937 3.397117 4.614255 3.438724 6.205354 6.901859 7.266588 3.821515 5.632571 2.166346 2.168002 1.092130 8.294444 2.794724 6.541925 6.778412 8.353825 0.000000 4.903065 6.525206 2.291628 3.881813 3.771209 4.871506 3.979223 7.216696 1.023359 2.102421 3.363698 6.167279 4.831005 4.792139 7.208504 6.175611 2.576476 8.626628 2.666489 3.431091 3.934182 6.530508 0.000000 4.043657 5.139006 3.652483 2.516529 4.472013 3.292083 2.463647 5.682897 1.028621 2.093342 2.813947 4.631944 3.521401 3.285172 5.705722 4.725709 3.378622 7.159565 2.456060 2.525632 3.727380 5.204283 1.715684 0.000000 8.200584 5.416072 10.892839 5.655692 11.307507 4.720686 6.073338 2.732769 8.719104 8.978968 8.886224 3.966531 6.447756 4.532045 2.152274 3.272713 10.453403 1.105032 8.462627 8.443943 9.924125 3.566594 9.301778 7.745142 0.000000 8.658908 6.196109 10.488441 5.044242 11.266661 4.812589 6.205553 3.400469 8.393250 8.854413 9.050789 4.475279 6.871924 4.131951 2.171302 2.679605 10.275980 1.101337 8.334078 8.618335 10.138208 2.466957 8.801281 7.401004 1.796546 0.000000 8.200002 5.413335 10.458945 5.646914 11.041178 4.729025 6.081455 2.731188 8.607365 8.777524 8.927973 3.969360 6.450554 4.530611 2.152569 3.271993 10.151303 1.104984 8.087416 8.671293 9.994053 3.562505 9.074603 7.687902 1.773164 1.796853 0.000000 5.770600 8.118494 0.995454 6.865751 2.400449 7.276339 6.168581 9.462552 3.692975 3.290758 4.480562 8.316635 6.467234 7.556412 9.725929 8.902002 1.970051 11.147978 3.635050 5.184957 4.402524 9.371408 3.208450 4.632610 11.858847 11.451931 11.385421 0.000000 0.6622237 0.1880931 0.1534286 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= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9316 NPrTT= 46766 LenC2= 7873 LenP2D= 24803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.43D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 206 206 206 206 206 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1588.04785509692 -1586.34115472787 1.706700369052 -1587.64516809795 -1.304013370083 -1588.44700076702 -0.801832669068 -1588.46948920881 -0.022488441787 -1588.52906572720 -0.059576518392 -1588.54721230960 -0.018146582400 -1588.55016330882 -0.002950999221 -1588.55043755203 -0.000274243208 -1588.55046970844 -0.000032156411 -1588.55047144526 -0.000001736819 -1588.55055632285 -0.000084877589 -1588.55055645803 -0.000000135187 -1588.55055624877 0.000000209261 -1588.55055656958 -0.000000320807 -1588.55055658632 -0.000000016737 -1588.55055658669 -0.000000000374 -1588.55055658667 0.000000000021 -1588.55055658671 -0.000000000040 -1588.55055659 19 1.584706208662e+03 -6.823084825797e+03 2.110317920539e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906276. IVT= 162462 IEndB= 162462 NGot= 2818572288 MDV= 2543775061 LenX= 2543775061 LenY= 2543727964 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.11515749e-01 1.11084665e+00 -1.15815324e+00 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 16 16 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.020396373 0.037044318 -0.006462471 0.004236555 0.053955930 -0.003280711 0.012330963 0.014333470 -0.026999841 0.033589376 -0.043619325 -0.001142498 -0.002218955 -0.006489731 0.036197558 0.010561078 0.005453236 -0.001392831 0.015726719 -0.028217226 -0.000307726 -0.012247074 0.014076601 0.000442675 -0.001477341 -0.012009085 -0.000232217 0.006115024 0.008589481 -0.013939602 0.007546563 -0.030586337 0.006732639 -0.016465745 -0.001331568 0.001701301 0.022406848 -0.001138857 -0.001632366 -0.073441983 -0.008937885 0.007805865 -0.042827470 0.018636470 0.003136536 0.035795338 -0.016293349 -0.002607557 -0.016097687 -0.007796379 -0.004391188 -0.003045674 -0.000585610 0.000299501 -0.001531558 0.014466035 -0.006611785 -0.002507144 -0.002664309 -0.002842167 0.000635114 -0.002750913 0.002659275 -0.000059987 -0.004527094 0.000295155 0.011554081 -0.001974868 0.005222787 -0.008893548 -0.009236736 -0.002856888 -0.001219106 0.005982291 0.003434970 -0.001171548 -0.004946703 0.000405111 -0.001929443 0.005582679 -0.003731435 0.004240230 0.004985464 0.010097908 0.073441983 0.017112892 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1588.59760136609 -1588.59760960621 -0.000008240111 -1588.59760904695 0.000000559252 -1588.59760976487 -0.000000717913 -1588.59760979457 -0.000000029703 -1588.59760979889 -0.000000004323 -1588.59760979929 -0.000000000396 -1588.59760979931 -0.000000000025 -1588.59760979930 0.000000000015 -1588.59760980 9 1.583079433423e+03 -6.836943914440e+03 2.118457875154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279906276. IVT= 162462 IEndB= 162462 NGot= 2818572288 MDV= 2543775061 LenX= 2543775061 LenY= 2543727964 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V 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0.245615 0.237628 -0.431539 0.168738 -0.768422 0.262584 0.318942 0.288552 0.258707 0.305787 0.352756 0.249435 0.227483 0.249197 0.388057 0.00000 -7.02366219e-01 4.12009729e-01 -4.08030479e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7852 1.0472 -1.0371 2.3150 -104.9794 -128.7604 -115.5041 0.8753 -5.2603 -1.8306 11.4352 -12.3458 0.9106 0.8753 -5.2603 -1.8306 -116.1449 -76.2292 -105.7909 -28.1259 -82.6300 -119.8934 5.9624 -31.4450 -34.0081 0.0936 -6101.4771 -1248.0578 -1014.6046 -128.5149 -356.3409 -31.3465 -382.2774 -73.1601 -395.9161 -1376.6291 -1094.2795 -361.1856 -120.8959 -16.2172 -15.6407 0 -1588.5976098 6.294E-9 3.469E-5 8.5018262,-9.1788074,0.6769812,0.6507495,-3.9109116,-1.3609997 C01 [X(C9H10N4O3S2)] -0.7023662 0.4120097 -0.4080305 @ 0.000026811 -0.000029372 0.000002378 -0.000010290 0.000007688 -0.000000716 0.000001360 -0.000001188 0.000001308 -0.000022408 0.000046602 0.000036383 -0.000003152 -0.000001290 0.000008960 -0.000009032 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AuxInfo=1/0/N:18,16,11,15,10,14,17,12,13,9,8,7,6,4,3,5,1,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,16.1/rA:28SSOO1O1NN2N2NCCC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;;s9;s1s10;s2s6s8;s1s2s7;s4s6;s8;s14s15;s3s5s10;s15;s10;s11;s11;s16;s9;s9;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000156355 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C9H10N4O3S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.25129999999984 0 1 AuxInfo=1/0/N:18,16,11,15,10,14,17,12,13,9,8,7,6,4,3,5,1,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,16.1/rA:28SSOO1O1NN2N2NCCC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;;s9;s1s10;s2s6s8;s1s2s7;s4s6;s8;s14s15;s3s5s10;s15;s10;s11;s11;s16;s9;s9;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13186.inp" -scrdir="/scratch/" chk=000156355-Freq.chk nprocshared=12 mem=21GB #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 000156355 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 32 32 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000052 0.041462 0.013629 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.339758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1546.8090166456 216 496 216 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.25129999999984 AuxInfo=1/0/N:18,16,11,15,10,14,17,12,13,9,8,7,6,4,3,5,1,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,16.1/rA:28SSOO1O1NN2N2NCCC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;;s9;s1s10;s2s6s8;s1s2s7;s4s6;s8;s14s15;s3s5s10;s15;s10;s11;s11;s16;s9;s9;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.160725 0.000000 5.093715 7.290120 0.000000 5.441367 4.982567 5.878290 0.000000 3.960840 6.826571 2.319024 6.865308 0.000000 3.955949 2.639705 6.311556 2.364967 6.612818 0.000000 2.740589 2.694858 5.227756 2.797495 5.285089 1.398844 0.000000 5.576478 2.815365 8.527349 4.194787 8.736292 2.408568 3.640169 0.000000 4.010497 5.679252 2.741072 3.519908 3.583029 4.156142 3.126021 6.548063 0.000000 2.921116 5.096803 2.419877 4.391476 2.488537 4.264191 2.998077 6.531208 1.465802 0.000000 1.908609 4.574602 3.755820 4.884165 2.871245 4.262818 2.867148 6.414416 2.470371 1.557202 0.000000 4.286336 1.835540 7.389695 3.637919 7.464568 1.397551 2.399289 1.313479 5.427234 5.297983 5.113518 0.000000 1.788170 1.840195 5.619172 4.099601 5.171481 2.235935 1.321790 3.828498 3.933202 3.318106 2.780241 2.521995 0.000000 5.211010 4.062913 6.566467 1.260144 7.297972 1.463818 2.476554 2.938197 4.282910 4.826082 5.108634 2.503035 3.604630 0.000000 6.499986 4.077746 8.761196 3.696328 9.291172 2.748640 4.144402 1.405209 6.662471 6.931434 7.008804 2.310930 4.711873 2.506490 0.000000 6.358298 4.549371 7.921146 2.448335 8.686702 2.403152 3.712656 2.449889 5.722391 6.235373 6.482782 2.729607 4.628238 1.453563 1.394951 0.000000 3.852107 6.378890 1.398935 5.757148 1.249111 5.755363 4.502063 7.966004 2.472093 1.532684 2.529110 6.736200 4.659551 6.278520 8.382022 7.674577 0.000000 7.924696 5.269690 10.189842 4.996807 10.774752 4.252893 5.645839 2.455167 8.127625 8.423651 8.509229 3.653764 6.141825 3.901629 1.506595 2.550743 9.858949 0.000000 2.790564 4.514151 2.782433 4.273240 2.996105 3.838687 2.703326 5.929191 2.171467 1.119993 2.187894 4.732893 2.917491 4.505621 6.393086 5.817100 2.107399 7.852416 0.000000 2.465631 4.603286 4.394581 4.397674 3.798918 3.954889 2.657569 6.155075 2.441507 2.179813 1.098615 4.901448 2.845482 4.672496 6.641631 6.043510 3.334763 8.130945 2.876509 0.000000 2.409723 5.413599 3.877594 5.931239 2.405821 5.345449 3.950658 7.441522 3.180115 2.220478 1.102180 6.133272 3.709893 6.200599 8.085088 7.576476 2.535514 9.580960 2.959066 1.812128 0.000000 7.320886 5.640605 8.396928 2.719805 9.373936 3.397115 4.614255 3.438723 6.205354 6.901859 7.266588 3.821514 5.632570 2.166346 2.168001 1.092130 8.294443 2.794724 6.541925 6.778412 8.353825 0.000000 4.903065 6.525206 2.291628 3.881814 3.771209 4.871507 3.979223 7.216696 1.023359 2.102421 3.363698 6.167280 4.831006 4.792139 7.208504 6.175612 2.576476 8.626627 2.666490 3.431091 3.934183 6.530508 0.000000 4.043657 5.139005 3.652483 2.516529 4.472013 3.292083 2.463647 5.682896 1.028621 2.093342 2.813947 4.631944 3.521401 3.285171 5.705721 4.725709 3.378623 7.159564 2.456061 2.525633 3.727381 5.204283 1.715684 0.000000 8.200584 5.416072 10.892839 5.655692 11.307506 4.720685 6.073338 2.732769 8.719104 8.978968 8.886224 3.966531 6.447756 4.532044 2.152274 3.272713 10.453403 1.105032 8.462627 8.443943 9.924126 3.566594 9.301778 7.745142 0.000000 8.658907 6.196108 10.488441 5.044241 11.266660 4.812588 6.205553 3.400468 8.393250 8.854413 9.050789 4.475279 6.871924 4.131951 2.171301 2.679605 10.275980 1.101337 8.334078 8.618335 10.138208 2.466958 8.801281 7.401003 1.796545 0.000000 8.200002 5.413336 10.458945 5.646914 11.041178 4.729024 6.081456 2.731189 8.607365 8.777525 8.927973 3.969360 6.450554 4.530611 2.152569 3.271993 10.151303 1.104984 8.087416 8.671294 9.994053 3.562505 9.074603 7.687901 1.773164 1.796853 0.000000 5.770600 8.118493 0.995454 6.865751 2.400449 7.276340 6.168581 9.462551 3.692975 3.290758 4.480562 8.316635 6.467234 7.556412 9.725930 8.902003 1.970051 11.147978 3.635050 5.184956 4.402524 9.371408 3.208450 4.632611 11.858847 11.451931 11.385421 0.000000 C9H10N4O3S2 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 0 276.25129999999984 AuxInfo=1/0/N:18,16,11,15,10,14,17,12,13,9,8,7,6,4,3,5,1,2/CRV:2.3,4.3,6.3,7.3,8.3,9.3,11.2,12.2,14.1,16.1/rA:28SSOO1O1NN2N2NCCC3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;;;s9;s1s10;s2s6s8;s1s2s7;s4s6;s8;s14s15;s3s5s10;s15;s10;s11;s11;s16;s9;s9;s18;s18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6622236 0.1880931 0.1534286 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= 9316 NPrTT= 46766 LenC2= 7873 LenP2D= 24803. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 1.43D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 205 205 205 205 205 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -1588.11419616757 -1585.45798185354 2.656214314033 -1587.41011734504 -1.952135491494 -1588.52288914867 -1.112771803635 -1588.56811692271 -0.045227774036 -1588.59334046502 -0.025223542313 -1588.59602357615 -0.002683111128 -1588.59728463255 -0.001261056405 -1588.59745637546 -0.000171742911 -1588.59747795102 -0.000021575556 -1588.59748036471 -0.000002413694 -1588.59764867240 -0.000168307690 -1588.59764835729 0.000000315109 -1588.59764885774 -0.000000500443 -1588.59764905444 -0.000000196702 -1588.59764907538 -0.000000020937 -1588.59764907655 -0.000000001179 -1588.59764907675 -0.000000000193 -1588.59764907680 -0.000000000050 -1588.59764907679 0.000000000006 -1588.59764908 20 1.583079272899e+03 -6.836943438321e+03 2.118457499700e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279906628. IVT= 162814 IEndB= 162814 NGot= 2818572288 MDV= 2543774709 LenX= 2543774709 LenY= 2543727612 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279752410. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.21D-14 1.15D-09 XBig12= 5.20D+02 1.40D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.21D-14 1.15D-09 XBig12= 2.57D+02 3.48D+00. 84 vectors produced by pass 2 Test12= 1.21D-14 1.15D-09 XBig12= 1.38D+00 9.78D-02. 84 vectors produced by pass 3 Test12= 1.21D-14 1.15D-09 XBig12= 2.10D-03 6.13D-03. 77 vectors produced by pass 4 Test12= 1.21D-14 1.15D-09 XBig12= 7.16D-07 7.40D-05. 19 vectors produced by pass 5 Test12= 1.21D-14 1.15D-09 XBig12= 4.62D-11 6.39D-07. 2 vectors produced by pass 6 Test12= 1.21D-14 1.15D-09 XBig12= 7.54D-15 1.15D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 434 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 177.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 256.886 -14.722 186.796 14.407 8.991 88.558 446.068 -17.584 453.362 46.877 47.507 151.744 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1498.800S 2017-08-31T13:39:38.000+02:00 -88.16438 -88.13590 -18.82661 -18.78296 -18.75789 -14.12252 -14.07985 -14.03027 -13.97181 -10.05168 -10.03910 -10.03027 -10.02522 -9.98402 -9.96648 -9.94893 -9.93100 -9.91099 -7.76516 -7.73678 -5.78728 -5.78339 -5.77540 -5.76038 -5.75425 -5.74637 -1.03312 -1.02221 -0.95689 -0.95300 -0.91272 -0.83091 -0.81518 -0.78040 -0.75319 -0.73240 -0.68319 -0.66812 -0.62702 -0.61955 -0.58771 -0.57513 -0.54459 -0.50239 -0.48906 -0.47621 -0.46341 -0.44915 -0.43631 -0.42653 -0.41009 -0.40443 -0.40385 -0.39908 -0.38970 -0.37714 -0.37325 -0.36761 -0.36461 -0.36038 -0.35985 -0.35115 -0.34077 -0.32173 -0.30410 -0.29900 -0.29152 -0.27772 -0.25090 -0.24925 -0.23758 -0.23185 -0.21982 -0.18189 -0.10243 -0.07012 -0.06756 -0.06617 -0.05972 -0.03798 -0.02737 0.02228 0.02864 0.04887 0.08486 0.09127 0.09926 0.10369 0.11131 0.11328 0.12538 0.13649 0.14891 0.15208 0.15352 0.15899 0.16083 0.17876 0.18698 0.19934 0.21506 0.22203 0.22238 0.23015 0.24259 0.24495 0.24541 0.25491 0.26046 0.27071 0.29312 0.29863 0.31450 0.31797 0.32392 0.32780 0.33315 0.34569 0.35414 0.36247 0.37453 0.37854 0.38994 0.39155 0.40825 0.41592 0.42604 0.42858 0.43844 0.44541 0.45883 0.46775 0.48408 0.48835 0.51193 0.51585 0.52542 0.53669 0.54289 0.55310 0.57124 0.58627 0.58694 0.59816 0.60103 0.61366 0.63854 0.65004 0.65565 0.67148 0.69007 0.70397 0.74093 0.74219 0.77069 0.77643 0.79295 0.79661 0.80484 0.82045 0.83143 0.84247 0.85871 0.88632 0.89627 0.90943 0.91224 0.94025 0.96058 0.99700 1.00203 1.02280 1.03896 1.05154 1.07114 1.09096 1.09472 1.11679 1.19122 1.26152 1.27443 1.29458 1.31813 1.34991 1.38107 1.43785 1.51157 1.56508 1.66593 1.69500 5.04718 5.05331 5.08929 5.11359 5.12933 5.19513 7.37253 7.48056 22.32642 22.37744 22.38006 22.39737 22.48858 22.53775 22.61287 22.62126 22.67545 31.38964 31.49580 31.50128 31.51375 41.43457 41.51216 41.54742 191.62513 191.75276 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 S S O O O N N N N C C C C C C C C C H H H H H H H H H H 0.327673 0.342730 -0.424005 -0.243474 -0.230914 -0.241287 0.125228 0.046787 -0.661709 -0.066074 -0.682826 -0.190526 -0.454997 0.245426 0.237594 -0.431514 0.168760 -0.768340 0.262599 0.318930 0.288536 0.258685 0.305795 0.352787 0.249424 0.227475 0.249183 0.388054 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 S S O O O N N N N C C C C C C C C C 0.327673 0.342730 -0.035951 -0.243474 -0.230914 -0.241287 0.125228 0.046787 -0.003127 0.196524 -0.075360 -0.190526 -0.454997 0.245426 0.237594 -0.172828 0.168760 -0.042258 0.00000 6.97625728e-01 4.23537135e-02 5.84166277e-01 2.56886317e+02 -1.47218969e+01 1.86795681e+02 1.44065879e+01 8.99116826e+00 8.85583924e+01 -2.4350 -0.0024 -0.0022 -0.0021 5.3902 6.6153 26.3970 38.6531 46.6051 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.3797 38.6493 46.6006 64.6836 77.7882 95.5432 116.5317 134.2042 159.3779 184.0950 197.3387 245.3916 265.0760 291.1530 305.2333 340.0263 350.4809 355.4785 368.1495 398.6039 408.0157 472.1818 502.0379 524.1393 526.4353 545.6356 565.6510 576.7125 597.8769 622.6198 639.9708 653.2280 705.7029 714.4236 758.5766 780.2302 814.3871 826.2482 846.9946 896.4999 929.0243 985.3861 995.6665 1018.6441 1047.9662 1053.1597 1113.2334 1116.7053 1171.5279 1185.2701 1196.6022 1209.0677 1218.8149 1248.8673 1274.5581 1301.9147 1350.2513 1371.5260 1402.8821 1405.5015 1452.4936 1455.7249 1460.2090 1517.3139 1545.9069 1635.0675 1651.0735 1663.9453 2851.2310 2993.6365 3051.3006 3075.4182 3115.3127 3146.5275 3188.7193 3438.3100 3517.2545 3586.0820 7.6268 11.2442 7.0491 5.8837 6.4820 5.5842 1.0811 12.8239 7.5590 5.1464 4.8836 4.8213 3.3404 4.3532 10.8436 3.6003 2.2052 3.1145 4.1790 8.3217 2.8869 4.2555 8.5709 4.2999 7.9932 7.0590 5.2097 7.4337 2.0149 6.4155 4.9871 2.6901 3.6164 4.6198 1.6005 8.6133 2.2492 9.0389 1.4538 2.1783 5.8317 5.9437 4.2891 1.6433 1.5676 2.2670 3.0180 2.9228 9.6900 1.1394 6.6693 1.4664 1.6600 1.1991 1.6067 1.3929 3.3060 1.9328 1.3089 1.1199 1.0454 8.5164 1.1451 10.7348 5.1895 1.2739 4.3261 9.2476 1.0787 1.0373 1.0587 1.0969 1.1002 1.1072 1.0927 1.0495 1.0641 1.0951 0.0031 0.0099 0.0090 0.0145 0.0231 0.0300 0.0086 0.1361 0.1131 0.1028 0.1121 0.1711 0.1383 0.2174 0.5952 0.2453 0.1596 0.2319 0.3337 0.7790 0.2832 0.5590 1.2728 0.6960 1.3051 1.2382 0.9821 1.4567 0.4244 1.4653 1.2034 0.6763 1.0611 1.3893 0.5426 3.0894 0.8789 3.6357 0.6145 1.0315 2.9655 3.4003 2.5052 1.0047 1.0144 1.4815 2.2036 2.1475 7.8357 0.9431 5.6264 1.2630 1.4529 1.1019 1.5378 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